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噻吩-3-硫代酰胺 | 24044-76-6

中文名称
噻吩-3-硫代酰胺
中文别名
噻吩-3-硫代甲酰胺
英文名称
thiophene-3-thiocarboxamide
英文别名
Thiophene-3-carbothioamide
噻吩-3-硫代酰胺化学式
CAS
24044-76-6
化学式
C5H5NS2
mdl
MFCD00173746
分子量
143.233
InChiKey
AFPMDKHZYQALNQ-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    96-98 °C
  • 沸点:
    259.5±32.0 °C(Predicted)
  • 密度:
    1.357±0.06 g/cm3(Predicted)
  • 稳定性/保质期:
    遵照规定使用和储存,则不会分解。

计算性质

  • 辛醇/水分配系数(LogP):
    1.1
  • 重原子数:
    8
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    86.4
  • 氢给体数:
    1
  • 氢受体数:
    2

安全信息

  • 危险等级:
    6.1
  • 危险品标志:
    Xn
  • 安全说明:
    S36/37
  • 危险类别码:
    R20/21/22
  • 海关编码:
    2934999090
  • WGK Germany:
    3
  • 储存条件:
    存于阴凉干燥处

SDS

SDS:0a84f35cf02fc5e951b0a15d9a693e0c
查看
Name: Thiophene-3-thioamide 98% Material Safety Data Sheet
Synonym: Thiophene-3-carbothioamid
CAS: 24044-76-6
Section 1 - Chemical Product MSDS Name:Thiophene-3-thioamide 98% Material Safety Data Sheet
Synonym:Thiophene-3-carbothioamid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
24044-76-6 Thiophene-3-thioamide 98% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Stench.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 24044-76-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 109 - 110 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C5H5NS2
Molecular Weight: 143.23

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 24044-76-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Thiophene-3-thioamide - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION


Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 24044-76-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 24044-76-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 24044-76-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

  • 作为反应物:
    描述:
    噻吩-3-硫代酰胺硫脲三氯氧磷 作用下, 以 乙醇 为溶剂, 反应 2.0h, 生成 2-thiophen-3-yl-5,6-dihydro-thiazolo[4,5-d]pyridazine-4,7-dithione
    参考文献:
    名称:
    Robba,M.; Le Guen,Y., Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques, 1966, vol. 263, p. 1385 - 1387
    摘要:
    DOI:
  • 作为产物:
    描述:
    3-氰基噻吩吡啶 、 ammonium sulfide 、 三乙胺 作用下, 以 为溶剂, 生成 噻吩-3-硫代酰胺
    参考文献:
    名称:
    好氧可见光诱导分子间 S-N 键构建:在无光敏剂条件下由硫代酰胺合成 1,2,4-噻二唑
    摘要:
    在无光敏剂的条件下,通过可见光诱导硫代酰胺的氧化环化,开发了一种伴随合成 1,2,4-噻二唑的 S-N 构建的绿色方法。
    DOI:
    10.1002/ejoc.202100440
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文献信息

  • Design, synthesis and Structure–activity relationship studies of new thiazole-based free fatty acid receptor 1 agonists for the treatment of type 2 diabetes
    作者:Zheng Li、Qianqian Qiu、Xue Xu、Xuekun Wang、Lei Jiao、Xin Su、Miaobo Pan、Wenlong Huang、Hai Qian
    DOI:10.1016/j.ejmech.2016.02.040
    日期:2016.5
    The free fatty acid receptor 1 (FFA1/GPR40) has attracted interest as a novel target for the treatment of type 2 diabetes. Several series of FFA1 agonists including TAK-875, the most advanced compound terminated in phase III studies due to concerns about liver toxicity, have been hampered by relatively high molecular weight and lipophilicity. Aiming to develop potent FFA1 agonists with low risk of
    游离脂肪酸受体1(FFA1 / GPR40)作为治疗2型糖尿病的新靶标已引起人们的关注。相对较高的分子量和亲脂性阻碍了包括FAK1激动剂在内的数个系列的FFA1激动剂(由于对肝毒性的担忧而在III期研究中终止的最先进的化合物)。为了通过降低亲脂性来开发具有低肝毒性风险的有效FFA1激动剂,TAK-875的中间苯基被11个极性五元杂芳族化合物所取代。随后,对SAR的系统探索和分子建模的应用导致了化合物44的鉴定,它是一种出色的FFA1激动剂,在正常和2型糖尿病小鼠中均具有强大的降血糖作用,即使在两倍摩尔的TAK-875剂量下也具有低血糖风险和肝毒性。同时,指出了两个重要发现。首先,我们的噻唑系列中的甲基占据了一个小的疏水亚口袋,与TAK-875没有相互作用。此外,激动活性显示与噻唑核心和末端苯环之间的二面角具有良好的相关性。这些结果促进了对配体结合口袋的了解,并可能有助于设计更有希望的FFA1激动剂。
  • Substituted alkylamine derivatives
    申请人:Banyu Pharmaceutical Co., Ltd.
    公开号:US05234946A1
    公开(公告)日:1993-08-10
    The substituted alkylamine derivatives represented by formula (I) ##STR1## wherein R.sup.1 represents (a) substituted or unsubstituted C.sub.2-6 alkenyl group, (b) substituted or unsubstituted C.sub.3-6 cycloalkenyl group, (c) substituted or unsubstituted C.sub.2-6 alkynyl group, (d) substituted or unsubstituted aryl group, (e) substituted or unsubstituted heterocyclic group, (f) fused heterocyclic group which may be substituted, or (g) group represented by the formula Ru.sup.11 -Ar wherein R.sup.11 is a heterocyclic group and Ar is a 5- or 6-membered aromatic ring which may contain a hetero N, O or S atom, and which may be substituted; ##STR2## represents a 5- or 6-membered aromatic ring which may contain a hetero N, O or S atom, and may be substituted by R.sup.7, X and Y are linking groups, R.sup.2 is H or lower alkyl, R.sup.3 is hydrogen, lower alkyl, lower alkenyl, lower alkynyl or lower cycloalkyl, R.sup.4 and R.sup.5 are independently hydrogen or halogen atoms, R.sup.6 represents (a) substituted or unsubstituted acyclic hydrocarbon group which may be unsaturated, (b) substituted or unsubstituted cycloalkyl group, or (c) substituted or unsubstituted phenyl group, or non-toxic salts thereof. (E)-N-(6-6-dimethyl-2-hepten-4-ynyl)-N-ethyl-3-[4-(3-thienyl)-2-thienyl-me thyloxy]benzylamine hydrochloride is a representative example. The substituted alkylamine derivatives are useful as pharmaceuticals, particularly for the treatment and prevention of hypercholesterolemia, hyperlipemia and arteriosclerosis.
    根据您的要求,以下是公式(I)所代表的取代烷基胺衍生物的中文翻译: “式中,R1 代表(a)取代或未取代的C2-6烯基团,(b)取代或未取代的C3-6环烯基团,(c)取代或未取代的C2-6炔基团,(d)取代或未取代的芳基团,(e)取代或未取代的杂环团,(f)可能被取代的融合杂环团,或(g)由公式Ru11-Ar表示的团,其中R11是杂环团,Ar是5或6成员的芳香环,其中可能含有杂N、O或S原子,并且可能被取代;##STR2##代表一个5或6成员的芳香环,其中可能含有杂N、O或S原子,并且可能被R7、X和Y是连接基团,R2是H或低级烷基,R3是氢、低级烷基、低级烯基、低级炔基或低级环烷基,R4和R5是独立的是氢或卤素原子,R6代表(a)可能是不饱和的取代或未取代的链状烃基团,(b)取代或未取代的环烷基团,或(c)取代或未取代的苯基团,或其非毒性的盐。以下是一个代表性的例子:(E)-N-(6-6-二甲基-2-庚烯-4-炔基)-N-乙基-3-[4-(3-噻吩基)-2-噻吩基甲氧基]苄胺盐酸盐。这些取代烷基胺衍生物作为药物很有用,特别适用于治疗和预防高胆固醇血症、高脂血症和动脉粥样硬化。”
  • Pyrid-2-one derivatives and methods of use
    申请人:——
    公开号:US20040147561A1
    公开(公告)日:2004-07-29
    Selected compounds are effective for treatment of diseases, such as cell proliferation or apoptosis mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable derivatives thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving stroke, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.
    所选化合物对于治疗疾病,如细胞增殖或凋亡介导的疾病,具有有效性。该发明涵盖了新颖的化合物、类似物、前药和其药学上可接受的衍生物,以及用于预防和治疗涉及中风、癌症等疾病和其他疾病或病况的药物组合物和方法。该主题发明还涉及制备此类化合物的方法,以及在这些过程中有用的中间体。
  • A Mild and Versatile Synthesis of Thioamides
    作者:P. Arunachalam、K. Mahammed、V. Jayashankara、N. Premsai Rai、K. Mohana Raju
    DOI:10.1055/s-0029-1217711
    日期:2009.9
    Aliphatic and aromatic nitriles react with thioacetic acid in the presence of calcium hydride to give the corresponding thioamides in good to excellent yields. The examples studied include haloaryl nitriles in which the halogen is facile towards S N Ar reactions under other conditions.
    脂肪族和芳香族腈在氢化钙存在下与硫代乙酸反应,以良好到极好的收率得到相应的硫代酰胺。研究的例子包括卤代芳基腈,其中卤素在其他条件下容易发生 SN Ar 反应。
  • One-pot synthesis of 3,5-disubstituted 1,2,4-thiadiazoles from nitriles and thioamides via I<sub>2</sub>-mediated oxidative formation of an N–S bond
    作者:Ling Chai、Yuanqing Xu、Tao Ding、Xiaomin Fang、Wenkai Zhang、Yanpeng Wang、Minghua Lu、Hao Xu、Xiaobo Yang
    DOI:10.1039/c7ob01887h
    日期:——
    A simple and practical method for I2-mediated one-pot synthesis of 3-alkyl-5-aryl-1,2,4-thiadiazoles has been developed; the one-pot reaction includes sequential intermolecular addition of thioamides to nitriles, and intramolecular oxidative coupling of N–H and S–H bonds mediated by molecular iodine. Meanwhile the protocol uses readily available nitriles and thioamides as the starting materials, molecular
    已经开发出一种简单而实用的方法,用于I 2介导的一锅合成3-烷基-5-芳基-1,2,4-噻二唑。一锅法反应包括将硫酰胺类分子间加至腈中,以及分子碘介导的N–H和S–H键的分子内氧化偶联。同时,该方案使用容易获得的腈和硫代酰胺作为起始原料,分子碘作为氧化剂,并以中等至良好的收率和各种官能团生成各种1,2,4-噻二唑。该方法是合成不对称双取代的1,2,4-噻二唑的有效方法。
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同类化合物

香薷二醇 顺式-1-(2-呋喃基)-1-戊烯 顺-1,2-二氰基-1,2-双(2,4,5-三甲基-3-噻吩基)乙烯 顺-1,2-(2-噻嗯基)二乙烯 雷尼替丁-N,S-二氧化物 雷尼替丁-N-氧化物 西拉诺德 螺[环氧乙烷-2,3'-吡咯并[1,2-a]吡嗪] 萘并[2,1,8-def]喹啉 苯硫基溴化镁 苯甲酸,2-[[[7-[[(3.β.)-3-羟基-28-羰基羽扇-20(29)-烯-28-基]amino]庚基]氨基]羰基] 苍术素 缩水甘油糠醚 紫苏烯 糠醛肟 糠醇-d2 糠醇 糠基硫醇-d2 糠基硫醇 糠基甲基硫醚 糠基氯 糠基氨基甲酸异丙酯 糠基丙基醚 糠基丙基二硫醚 糠基3-巯基-2-甲基丙酸酯 糠基-异戊基醚 糠基-异丁基醚 糠基 2-甲基-3-呋喃基二硫醚 磷杂茂 硫酸异丙基糠酯 硫代磷酸O-糠基O-甲基S-(2-丙炔基)酯 硫代磷酸O-乙基O-糠基S-(2-丙炔基)酯 硫代甲酸S-糠酯 硫代噻吩甲酰基三氟丙酮 硫代乙酸糠酯 硫代丙酸糠酯 硅烷,三(1-甲基乙基)[(3-甲基-2-呋喃基)氧代]- 硅烷,(1,1-二甲基乙基)(2-呋喃基甲氧基)二甲基- 砷杂苯 甲酸糠酯 甲氧亚胺基呋喃乙酸铵盐 甲基糠基醚 甲基糠基二硫 甲基呋喃-2-基甲基氨基甲酸酯 甲基丙烯酸糠酯 甲基5-(羟基甲基)-2-呋喃甲亚氨酸酯 甲基(2Z)-3-甲基-2-(甲基亚胺)-4-氧代-3,4-二氢-2H-1,3-噻嗪-6-羧酸酯 甲基(2Z)-3-氨基-2-(甲基亚胺)-4-氧代-3,4-二氢-2H-1,3-噻嗪-6-羧酸酯 甲基(2Z)-3-异丙基-2-(异丙基亚胺)-4-氧代-3,4-二氢-2H-1,3-噻嗪-6-羧酸酯 甲基(2-甲基-3-呋喃基)二硫