叔丁基硫脲 | 7204-48-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硫脲
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 中文名称: 叔丁基硫脲
• 中文别名: N-(叔丁基)硫脲
• 英文名称: N-(t-butyl)thiourea
• 英文别名: N-tert.-Butyl-thioharnstoff；N-(tert-butyl)thiourea；1-tert-butylthiourea；Tert-butylthiourea
• CAS: 7204-48-0
• 化学式: C₅H₁₂N₂S
• mdl: MFCD00041192
• 分子量: 132.23
• InChiKey: RYOCWONLFFPYMN-UHFFFAOYSA-N

物化性质

• 熔点：
  171-172°C
• 沸点：
  187.2±23.0℃ (760 Torr)
• 密度：
  1.028±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  67.0±22.6℃
• 稳定性/保质期：
  遵照规格使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  70.1
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S22,S36/37
• 危险类别码：
  R22
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P501,P270,P264,P301+P310+P330,P405
• 危险品运输编号：
  2811
• 危险性描述：
  H301
• 储存条件：
  密封于阴凉干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butylthiourea
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
P308+P313: IF exposed or concerned: Get medical advice/attention
P330: Rinse mouth

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Section 3. Composition/information on ingredients.
Ingredient name: tert-Butylthiourea
CAS number: 7204-48-0

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C5H12N2S
Molecular weight: 132.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  叔丁基硫脲 在 sodium hydroxide 、 甲酸 、 四丁基溴化铵 、 mercury(II) oxide 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 5.67h， 生成 5-phenyl-2-(tert-butylamino)oxazole
  参考文献：
  名称：

  Synthesis of N-(tosylmethyl)carbodiimides and their application in the synthesis of 2-amino-1,3-oxazoles from aldehydes

  摘要：

  DOI：

  10.1021/jo00323a018
• 作为产物：
  描述：

  叔丁基异硫氰酸酯 在 氨 、 水 作用下， 生成 叔丁基硫脲
  参考文献：
  名称：

  Rudnew, Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1879, vol. 11, p. 171

  摘要：

  DOI：
• 作为试剂：
  描述：

  1-(4-Fluorophenyl)-2-(4-methylsulfonylphenyl)-2-bromoethane-1-one 以 乙醇 、 二氯甲烷 、 叔丁基硫脲 为溶剂， 以51%的产率得到5-[(4-methylsulfonyl)phenyl]-4-(4-fluorophenyl)-2-(N-tert-butylamino)thiazole
  参考文献：
  名称：

  Substituted thiazoles for the treatment of inflammation

  摘要：

  描述了一类取代噻唑基化合物，用于治疗炎症性疾病。这些化合物由公式II定义，其中R.sup.1从氢化物、烷基、卤代烷基、氰基烷基、烷基胺基、芳基烷基、芳基胺基、杂环磺酰基烷基、杂环磺酰基卤代烷基、芳基胺基、芳氧基烷基、烷氧羰基、芳基（在可取代位置上可用一个或多个卤素和烷氧基选择的基团）和杂环（在可取代位置上可用一个或多个卤素和烷基选择的基团）中选择；其中R.sup.4从烷基和氨基中选择；其中R.sup.5从芳基和杂环中选择；其中R.sup.5在可取代位置上可用一个或多个卤素、烷基和烷氧基选择的基团进行取代；只要R.sup.5不是苯基在位置4时，当R.sup.1是α,α-双（三氟甲基）甲醇且R.sup.4是甲基；或其药用可接受盐。

  公开号：

  US05668161A1

文献信息

• [EN] VIRAL POLYMERASE INHIBITORS<br/>[FR] INHIBITEURS DE POLYMERASE VIRALE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2004065367A1

  公开（公告）日：2004-08-05

  An isomer, enantiomer, diastereoisomer or tautomer of a compound, represented by formula (I): wherein wherein A, B, R2, R3, L, M1, M2, M3, M4, Y1, Y0, Z and Sp are as defined in claim 1, or a salt thereof, as an inhibitor of HCV NS5B polymerase.

  化合物的异构体、对映体、非对映异构体或互变异构体，由式(I)所代表：其中A、B、R2、R3、L、M1、M2、M3、M4、Y1、Y0、Z和Sp如权利要求1中定义，或其盐，作为HCV NS5B聚合酶的抑制剂。
• [EN] PYRAZOLOPYRIMIDINE AND PYRAZOLOTRIAZINE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] PYRAZOLOPYRIMIDINE, DERIVES DE PYRAZOLOTRIAZINE ET COMPOSITIONS PHARMACEUTIQUES CONTENANT LESDITS DERIVES
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2003076441A1

  公开（公告）日：2003-09-18

  The present invention provides compounds of formula (I), pharmaceutical compositions containing the same, processes for preparing the same and their use as pharmaceutical agents. For the prophylaxis or treatment of a condition or disease associated with a herpes viral infection.

  本发明提供了式(I)的化合物，含有该化合物的药物组合物，制备该化合物的方法以及它们作为药物剂的用途。用于预防或治疗与疱疹病毒感染相关的疾病或病症。
• OXADIAZOLINE COMPOUND AND FORMULATION FOR CONTROLLING HARMFUL ORGANISMS
  申请人：Nippon Soda Co., Ltd.

  公开号：US20200170254A1

  公开（公告）日：2020-06-04

  The present invention provides a compound represented by formula (I) (in formula (I), R 1 represents a substituted or unsubstituted C1-6 alkyl group, R 2 represents a substituted or unsubstituted C1-8 alkyl group, R 3 represents a hydrogen atom or a substituted or unsubstituted C1-6 alkyl group, A represents a substituted or unsubstituted o-phenylene group, a substituted or unsubstituted bezylene group, or the like, B represents an oxy group, a substituted or unsubstituted oxymethylene group, or the like, and Q represents a substituted or unsubstituted o-phenylene group), or a salt thereof.

  本发明提供一种由式(I)表示的化合物（在式(I)中，R1代表取代或未取代的C1-6烷基基团，R2代表取代或未取代的C1-8烷基基团，R3代表氢原子或取代或未取代的C1-6烷基基团，A代表取代或未取代的o-苯基基团，取代或未取代的苯基基团等，B代表氧基，取代或未取代的氧甲基基团等，Q代表取代或未取代的o-苯基基团）或其盐。
• Parallel Solution-Phase Synthesis of a 2-Aminothiazole Library Including Fully Automated Work-Up
  作者：Hans-Peter Buchstaller、Uwe Anlauf

  DOI：10.2174/138620711794474024

  日期：2011.2.1

  and effective procedure for the solution phase preparation of a 2-aminothiazole combinatorial library is described. Reaction, work-up and isolation of the title compounds as free bases was accomplished in a fully automated fashion using the Chemspeed ASW 2000 automated synthesizer. The compounds were obtained in good yields and excellent purities without any further purification procedure.

  描述了2-氨基噻唑组合文库溶液相制备的直接有效方法。使用Chemspeed ASW 2000自动合成仪以全自动方式完成标题化合物作为游离碱的反应，后处理和分离。无需任何进一步纯化步骤即可以良好的产率和优异的纯度获得化合物。
• Convenient Multicomponent One‐Pot Synthesis of 2‐Iminothiazolines and 2‐Aminothiazoles Using Elemental Sulfur Under Aqueous Conditions
  作者：András Gy. Németh、Bence Marlok、Attila Domján、Qinghe Gao、Xinya Han、György M. Keserű、Péter Ábrányi‐Balogh

  DOI：10.1002/ejoc.202100548

  日期：2021.7.7

  A multicomponent one-pot process led to the formation of diversely trisubstituted 2-iminothiazolines and disubstituted 2-aminothiazoles under aqueous conditions. Starting from isocyanides, amines, 2’-bromoacetophenones, and aqueous polysulfide solution or sulfur powder, this efficient procedure enabled the chromatography-free separation of solid products.

  多组分一锅法导致在水性条件下形成多种三取代的 2-亚氨基噻唑啉和二取代的 2-氨基噻唑。从异氰化物、胺、2'-溴苯乙酮和多硫化物水溶液或硫粉开始，这种高效的程序能够实现固体产品的无色谱分离。