S-甲基异硫氨基脲盐酸盐 | 35600-34-1

• 物质功能分类: 化学试剂 - 有机试剂 - 脲
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: S-甲基异硫氨基脲盐酸盐
• 英文名称: S-methyl isothiosemicarbazide hydroiodide
• 英文别名: methyl hydrazinecarbimidothioate hydroiodide；S-methylthiosemicarbazide hydrogen iodide；[(methylsulfanylcarbonimidoyl)amino]ammonium iodide；hydron;methyl N'-aminocarbamimidothioate;iodide
• CAS: 35600-34-1
• 化学式: C₂H₈N₃S*I
• mdl: MFCD00035462
• 分子量: 233.076
• InChiKey: NYMQJWVULPQXBK-UHFFFAOYSA-N

物化性质

• 熔点：
  137-139 °C(Solv: ethanol (64-17-5))
• 溶解度：
  DMSO（微溶）、甲醇（微溶）、水（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  0.12
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  91.3
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 储存条件：
  | 室温 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: S-Methylisothiosemicarbazide hydroiodide
Synonyms: [(Z)-[amino(methylsulfanyl)methylidene]amino]amine hydroiodide

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: S-Methylisothiosemicarbazide hydroiodide
CAS number: 35600-34-1

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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.
Store in closed vessels, refrigerated.
Storage:

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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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C2H8IN3S
Molecular weight: 233.1

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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, hydrogen Iodide, 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：

  S-甲基异硫氨基脲盐酸盐 在 一水合肼 作用下， 生成 二氨基胍
  参考文献：
  名称：

  来自脲衍生物的杂环化合物。第十九部分。二氨基胍和芳基异硫氰酸酯的加合物及其环化

  摘要：

  1-Aminoamidino基-4-芳酰基（氨基硫脲）在从芳酰基异硫氰酸酯和等摩尔比例高的产率生产NN在甲醇水溶液'-diaminoguanidine盐。它们是碱，并形成。加合物及其均被碱闭环成3-芳基-5-巯基-1,2,4-三唑。通过酸将1-氨基ami基-4-芳酰基（硫代氨基脲）环化，得到氨或肼，但主要产物2-芳基氨基-5-肼基-1,3,4-噻二唑和2-芳基氨基-5-基氨基-1,3,4-噻二唑为副产物。乙酸酐实现相同的环化，但同时使产物乙酰化。线性加合物的被酸直接闭环成2-芳酰基氨基-5-烷基（或芳基）异亚肼基-1,3,4-噻二唑。

  DOI：

  10.1039/j39700001813
• 作为产物：
  描述：

  氨基硫脲 、 碘甲烷 以 乙醇 为溶剂， 反应 2.0h， 以80%的产率得到S-甲基异硫氨基脲盐酸盐
  参考文献：
  名称：

  异壬酸酯中的含硒杂环：5-氨基-2,4-二氢-3 H -1,2,4-三唑-3-硒酮的合成

  摘要：

  的反应小号-methylisothiosemicarbazide氢碘酸盐（=小号甲基hydrazinecarboximidothioate氢碘酸盐; 1），通过从治疗氨基硫脲制备用MeI在EtOH，和芳基isoselenocyanates 5在CH 2氯2得到3- ħ -1,2,4-三唑-3- -硒酮衍生物7的产率高（方案2，表1）。在尝试的结晶过程中，这些产物进行氧化二聚，得到相应的双（4 H -1,2,4-三唑-3-基）二硒化物11（方案3）。11a的结构 通过X射线晶体学确定。

  DOI：

  10.1002/hlca.200790067

文献信息

• PROKINETICIN 1 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF PAIN
  申请人：Flores Christopher M.

  公开号：US20110319418A1

  公开（公告）日：2011-12-29

  Disclosed are compounds, compositions and methods for treating pain, including inflammatory, visceral, and acute pain. Such compounds are represented by Formula (I) as follows: wherein A 1 , L 1 , D, L 2 , and Q are defined herein.

  揭示了用于治疗疼痛的化合物、组合物和方法，包括炎症性、内脏性和急性疼痛。这些化合物由以下式（I）表示： 其中A1、L1、D、L2和Q在此处定义。
• Synthesis of 3-(3-aryl-pyrrolidin-1-yl)-5-aryl-1,2,4-triazines that have antibacterial activity and also inhibit inorganic pyrophosphatase
  作者：Wei Lv、Biplab Banerjee、Katrina L. Molland、Mohamed N. Seleem、Adil Ghafoor、Maha I. Hamed、Baojie Wan、Scott G. Franzblau、Andrew D. Mesecar、Mark Cushman

  DOI：10.1016/j.bmc.2013.11.011

  日期：2014.1

  Inorganic pyrophosphatases are potential targets for the development of novel antibacterial agents. A pyrophosphatase-coupled high-throughput screening assay intended to detect o-succinyl benzoic acid coenzyme A (OSB CoA) synthetase inhibitors led to the unexpected discovery of a new series of novel inorganic pyrophosphatase inhibitors. Lead optimization studies resulted in a series of 3-(3-aryl-p

  无机焦磷酸酶是开发新型抗菌剂的潜在靶点。旨在检测邻琥珀酰苯甲酸辅酶 A (OSB CoA) 合成酶抑制剂的焦磷酸酶偶联高通量筛选试验意外发现了一系列新的新型无机焦磷酸酶抑制剂。先导优化研究产生了一系列通过有效合成途径制备的 3-(3-aryl-pyrrolidin-1-yl)-5-aryl-1,2,4-triazine 衍生物。其中一种四环三嗪类似物22h显示出对多种耐药金黄色葡萄球菌菌株的有希望的抗生素活性，以及对结核分枝杆菌和炭疽芽孢杆菌，浓度对哺乳动物细胞无细胞毒性。
• The Structure of Isothiosemicarbazones
  作者：Chiji Yamazaki

  DOI：10.1139/v75-085

  日期：1975.2.15

  Isothiosemicarbazones, except N²-substituted ones, were found to exist exclusively in the amino structure by means of i.r. and n.m.r. spectroscopy. The cis configuration (N¹cis to N⁴ about the N²=C bond) with intramolecular hydrogen bonding was proposed as the predominant structure for N⁴-unsubstituted isothiosemicarbazones on the basis of the i.r. spectra from the partially deuterated compounds. The trans configuration (N¹trans to N⁴ about the N²=C bond) was identified in all N⁴-monsubstituted and in a few N⁴-unsubstituted isothiosemicarbazones. The cis/trans ratios for the former varied depending on the solvent used.

  异硫脲肼除N²取代的化合物外，通过红外和核磁共振光谱学手段发现仅存在于氨基结构中。基于部分氘代化合物的红外光谱，提出了具有分子内氢键的顺式构型（N¹cis到N⁴关于N²=C键）作为N⁴-未取代的异硫脲肼的主要结构。所有N⁴-单取代和少量N⁴-未取代的异硫脲肼中鉴定出反式构型（N¹trans到N⁴关于N²=C键）。前者的顺/反比取决于所使用的溶剂。
• [EN] HERBICIDAL PYRIDINIUM COMPOUNDS<br/>[FR] COMPOSÉS DE PYRIDINIUM HERBICIDES
  申请人：SYNGENTA CROP PROTECTION AG

  公开号：WO2020161162A1

  公开（公告）日：2020-08-13

  Compounds of the formula (I) wherein the substituents are as defined in claim 1, useful as a pesticides, especially as herbicides.

  式（I）中的化合物，其中取代基如权利要求1中定义的那样，作为杀虫剂特别是除草剂有用。
• PYRIDOPYRIMIDINONE INHIBITORS OF KINASES
  申请人：AbbVie Inc.

  公开号：US20130225589A1

  公开（公告）日：2013-08-29

  The present invention relates to compounds of formula (I) or pharmaceutical acceptable salts, wherein R 1 , R 2 , R 3 , R 4 , and B are defined in the description. The present invention relates also to compositions containing said compounds which are useful for inhibiting kinases such as wee-1 and methods of treating diseases such as cancer.

  本发明涉及式(I)化合物或药理可接受的盐，其中R1、R2、R3、R4和B在描述中定义。本发明还涉及包含所述化合物的组合物，这些化合物可用于抑制诸如wee-1的激酶，以及治疗诸如癌症疾病的方法。