N-硝基-S-甲基异硫脲 | 2986-25-6

• 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1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: N-硝基-S-甲基异硫脲
• 中文别名: 2-甲基-3-硝基异硫脲
• 英文名称: methyl nitrocarbamimidothioate
• 英文别名: S-methyl-N-nitro-isothiourea；2-methyl-1-nitro-2-thiopseudourea；N-nitromethylthioguanidine；N-nitro-S-methylisothiourea；2-methyl-1-nitroisothiourea；N-Nitro-S-methylisothiourea；methyl N-nitrocarbamimidothioate
• CAS: 2986-25-6
• 化学式: C₂H₅N₃O₂S
• mdl: MFCD07787603
• 分子量: 135.147
• InChiKey: FLZZNZJENFNFOJ-UHFFFAOYSA-N

物化性质

• 熔点：
  159-162°C
• 溶解度：
  可溶于DMSO，乙醇（微溶，加热）

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2930909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Nitro-S-methyl isothiourea
Synonyms:

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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: N-Nitro-S-methyl isothiourea
CAS number: 2986-25-6

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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.
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: C2H5N3O2S
Molecular weight: 135.1

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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, 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：

  N-硝基-S-甲基异硫脲 以 乙醇 、 环丙胺 为溶剂， 生成 N-cyclopropyl-N'-nitroguanidine
  参考文献：
  名称：

  Pyridine compounds which are useful as pesticides

  摘要：

  公式为##STR1##的化合物，其中R.sub.1为氢，C.sub.1-C.sub.4烷基或C.sub.3-C.sub.6环烷基，R.sub.2为氢或C.sub.1-C.sub.4烷基，R.sub.3为氢，C.sub.1-C.sub.4烷基或C.sub.3-C.sub.6环烷基，R.sub.4为C.sub.1-C.sub.4烷基，C.sub.3-C.sub.6环烷基或--CH.sub.2 CH.sub.2 COOR.sub.7，或R.sub.3和R.sub.4一起为--(CH.sub.2).sub.4--或--(CH.sub.2).sub.5--，R.sub.5为氢，C.sub.1-C.sub.4烷基，##STR2## --CH.sub.2 OCH.sub.3，--CN，--COOR.sub.7或##STR3##，R.sub.6为氢，氯，甲基或硝基，R.sub.7和R.sub.8分别为甲基或乙基，A为未取代或单到四取代的芳香或非芳香，单环或双环，杂环基，其中一到两个取代基从C.sub.1-C.sub.3卤代烷基，环丙基，卤代环丙基，C.sub.2-C.sub.3烯基，C.sub.2-C.sub.3炔基，C.sub.2-C.sub.3卤代烯基，C.sub.2-C.sub.3卤代炔基，C.sub.1-C.sub.3卤代烷氧基，C.sub.1-C.sub.3烷基硫基，C.sub.1-C.sub.3卤代烷基硫基，烯丙氧基，丙炔氧基，烯丙硫基，丙炔硫基，卤代烯丙氧基，卤代烯丙硫基，氰基和硝基中选择，并从C.sub.1-C.sub.3烷基，C.sub.1-C.sub.3烷氧基和卤素中选择一到四个取代基，.dbd.X为.dbd.N--NO.sub.2，.dbd.CH--NO.sub.2，.dbd.N--CN或.dbd.CH--CO--CF.sub.3，可以作为农药活性成分使用，并可以按照已知的方法制备成自由形式或酸盐形式。

  公开号：

  US05223520A1
• 作为产物：
  描述：

  S-methylisothiouronium hemisulfate 在 硫酸 、 硝酸 作用下， 生成 N-硝基-S-甲基异硫脲
  参考文献：
  名称：

  Fidler,Zh.N. et al., Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, p. 1233 - 1236

  摘要：

  DOI：
• 作为试剂：
  描述：

  1-苯基丙-1-胺 在 N-硝基-S-甲基异硫脲 作用下， 以 乙醇 为溶剂， 反应 5.0h， 以90%的产率得到1-(α-ethylbenzyl)-3-nitroguanidine
  参考文献：
  名称：

  PROCESSES FOR THE PREPARATION OF ALPHA-SUBSTITUTED BENZYLNITROGUANIDINES

  摘要：

  制备&agr;-取代苯甲基硝基脲的过程包括以下步骤：提供反应混合物，其中包括水、醇、S-烷基硝基异硫脲和&agr;-取代苯甲胺；加热反应混合物；蒸馏反应混合物中的醇；从剩余的水层中分离出&agr;-取代苯甲基硝基脲。

  公开号：

  US20030236168A1

文献信息

• [EN] THIOPHENE DERIVATIVES FOR THE TREATMENT OF DISORDERS CAUSED BY IGE<br/>[FR] DÉRIVÉS DE THIOPHÈNE POUR LE TRAITEMENT DE TROUBLES PROVOQUÉS PAR IGE
  申请人：UCB BIOPHARMA SRL

  公开号：WO2019243550A1

  公开（公告）日：2019-12-26

  Thiophene derivatives of formula (I) and a pharmaceutically acceptable salt thereof are provided. These compounds have utility for the treatment or prevention of disorders caused by IgE, such as allergy, type 1 hypersensitivity or familiar sinus inflammation.

  提供了公式（I）的噻吩衍生物及其药用可接受的盐。这些化合物对于治疗或预防由IgE引起的疾病具有用途，如过敏、1型超敏反应或家族性鼻窦炎。
• Haloguanidine compounds, pharmaceutical compositions and methods of use
  申请人：ICI Americas Inc.

  公开号：US04362728A1

  公开（公告）日：1982-12-07

  Compounds useful for inhibiting gastric acid secretion and for the treatment of peptic ulcers caused or exacerbated by gastric acidity having the following formula (I): ##STR1## in which R.sup.1 and R.sup.2, are H, C.sub.1-10 alkyl, C.sub.3-8 cycloalkyl or cycloalkylalkyl in which the alkyl part is C.sub.1-6 and the cycloalkyl part is C.sub.3-8, each of the alkyl, cycloalkyl and cycloalkylalkyls being optionally substituted by one or more halogens selected from F, Cl and Br, provided that at least one of R.sup.1 and R.sup.2 is a halogen substituted alkyl, cycloalkyl or cycloalkylalkyl and provided that there is no halogen substituent on the carbon directly attached to the nitrogen; and X, m, Y, n and R.sup.3 are as described in the specification; and the pharmaceutically-acceptable acid-addition salts thereof. Processes for producing compounds of formula (I), pharmaceutical compositions containing them, methods of utilizing such compositions and intermediates useful for synthesizing compounds of formula (I) are also described.

  用于抑制胃酸分泌和治疗由胃酸引起或加重的消化性溃疡的化合物具有以下结构式（I）：##STR1##其中R.sup.1和R.sup.2为H，C.sub.1-10烷基，C.sub.3-8环烷基或环烷基烷基，其中烷基部分为C.sub.1-6，环烷基部分为C.sub.3-8，每个烷基，环烷基和环烷基烷基可选择地被来自F、Cl和Br的一个或多个卤素取代，前提是R.sup.1和R.sup.2中至少有一个是卤素取代的烷基，环烷基或环烷基烷基，并且直接连接到氮的碳上没有卤素取代物；X，m，Y，n和R.sup.3如规范中所述；以及其药用可接受的酸加盐。还描述了制备结构式（I）化合物的方法，含有它们的药物组合物，利用这种组合物的方法以及用于合成结构式（I）化合物的中间体。
• Thermal behavior and nucleation kinetics of 1,5-dimethyl-2-nitroimino-1, 3, 5-triazinane crystal
  作者：Yonghong Hu、Xiao Chen、Wenge Yang、Ziyu Lei、Cong Zhao

  DOI：10.1016/j.jpcs.2009.10.014

  日期：2010.3

  Abstract Nitroguanidine derivatives have increasingly gained attention because of their high insecticidal activities and wide spectrum. In this paper, nitroguanidine derivative 1,5-dimethyl-2-nitroimino-1, 3, 5-triazinane was synthesized, and its crystal structure was determined by X-ray technique. The thermal behaviors of 1, 5-dimethyl-2-nitroimino-1, 3, 5-triazinane in a nitrogen atmosphere were

  摘要 硝基胍衍生物因其高杀虫活性和广谱性而日益受到关注。本文合成了硝基胍衍生物1,5-二甲基-2-硝基亚氨基-1, 3, 5-三嗪烷，并用X射线技术测定了其晶体结构。还通过热重 (TG) 和差示扫描量热 (DSC) 技术在非等温条件下研究了 1, 5-二甲基-2-硝基亚氨基-1, 3, 5-triazinane 在氮气氛中的热行为。TG 和 DSC 研究表明，样品在 408.1 K 开始熔化，熔化焓高达 121.3 J/g，并且稳定到至少 423.2 K，表明该样品可以有效地用于 423.2 K 以下的各种器件。 1,5-二甲基-2-硝基亚氨基-1, 3, 的熔融熵 5-三嗪烷使用方程从熔点和熔化焓计算。(1) 是 51.476 J mol -1 K -1 。此外，还基于经典成核理论研究了1,5-二甲基-2-硝基亚氨基-1, 3, 5-三嗪烷在乙醇中的成核参数，如临界核半径和吉布斯自由能垒。
• Pharmacologically active guanidine compounds
  申请人：Smith Kline & French Laboratories Limited

  公开号：US03950333A1

  公开（公告）日：1976-04-13

  The compounds are substituted thioalkyl-, aminoalkyl- and oxyalkyl-guanidines which are inhibitors of histamine activity.

  这些化合物是取代的硫代烷基、氨基烷基和氧烷基胍，它们是组胺活性的抑制剂。
• Discovery of an Orally Active Non-Peptide Fibrinogen Receptor Antagonist Based on the Hydantoin Scaffold
  作者：Hans Ulrich Stilz、Wolfgang Guba、Bernd Jablonka、Melitta Just、Otmar Klingler、Wolfgang König、Volkmar Wehner、Gerhard Zoller

  DOI：10.1021/jm001068s

  日期：2001.4.1

  Antagonists of the platelet fibrinogen receptor (GP IIb/IIIa receptor) are expected to be a promising new class of antithrombotic agents. The binding of fibrinogen to the fibrinogen receptor depends on an Arg-Gly-Asp-Ser (RGDS) tetrapeptide recognition motif. Structural modifications of the RGDS lead have led to the discovery of a non-peptide RGD mimetic GP IIb/IIIa antagonist 44 (S 1197). Compound

  血小板纤维蛋白原受体（GP IIb / IIIa受体）的拮抗剂有望成为一种有前途的新型抗血栓药。纤维蛋白原与纤维蛋白原受体的结合取决于Arg-Gly-Asp-Ser（RGDS）四肽识别基序。RGDS导联的结构修饰导致发现了非肽RGD模拟GP IIb / IIIa拮抗剂44（S 1197）。化合物44以剂量依赖和可逆的方式抑制人和狗的血小板聚集以及125I-纤维蛋白原与ADP激活的人凝胶过滤的血小板和分离的GP IIb / IIIa的结合，K（i）的K（i）值为9 nM和0.17 nM ， 分别。使用QXP进行药效团映射的程序以及应用GRID / GOLPE方法进行的3D-QSAR分析产生了稳定的，相当可预测的模型，并揭示了对绑定非常重要的结构特征。在乙内酰脲核和C-末端的疏水取代均增加了对血纤蛋白原受体的亲和力。结晶乙酯前药48（HMR 1794）是一种口服活性抗血栓药，是治疗人类血栓性疾病的有前途的候选药物。