N-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]dithiocarbamic acid | 55317-80-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]dithiocarbamic acid
• 英文别名: N-<2-<<(5-methyl-1H-imidazol-4-yl)methyl>thio>ethyl>dithiocarbamic acid；N-<2-<(5-Methyl-4-imidazolyl)-methylthio>-ethyl>-dithiocarbaminsaeure；[2-(5-methyl-1(3)H-imidazol-4-ylmethylsulfanyl)-ethyl]-dithiocarbamic acid；N-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]dithiocarbamic acid；(2-{[(5-Methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamodithioic acid；2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylcarbamodithioic acid
• CAS: 55317-80-1
• 化学式: C₈H₁₃N₃S₃
• 分子量: 247.409
• InChiKey: DJFNUVQFNPDLFL-UHFFFAOYSA-N

物化性质

• 熔点：
  127-129 °C
• 沸点：
  470.5±55.0 °C(Predicted)
• 密度：
  1.337±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  99.1
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]dithiocarbamic acid 在 sodium 作用下， 以 甲醇 为溶剂， 反应 9.17h， 生成 N-<2-<(4-Imidazolyl)-methylthio>-ethyl>-N'-<2-<(5-methyl-4-imidazolyl)-methylthio>-ethyl>-thioharnstoff
  参考文献：
  名称：

  Borchers; Engler; Szelenyi, Arzneimittel-Forschung/Drug Research, 1982, vol. 32, # 12, p. 1509 - 1512

  摘要：

  DOI：
• 作为产物：
  描述：

  二硫化碳 、 2-(((5-甲基-1H-咪唑-4-基)甲基)硫代)乙胺 在 异丙醇 作用下， 以 乙醇 为溶剂， 反应 16.0h， 以to afford N-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]dithiocarbamic acid (9.8 g)的产率得到N-[2-((5-methyl-4-imidazolyl)-methylthio)ethyl]dithiocarbamic acid
  参考文献：
  名称：

  Pharmacologically active compounds

  摘要：

  这些化合物是N，N'-取代硫脲，脲和鸟氨酸衍生物，它们是H-2组胺受体抑制剂。本发明的两种化合物是N，N'-双[2-（（4-甲基-5-咪唑基）甲硫基）乙基]硫脲和N，N'-双[2-（（4-甲基-5-咪唑基）甲硫基）乙基]-N“-氰基鸟氨酸衍生物。

  公开号：

  US04112104A1

文献信息

• Guanidino, thioureido and isothioureido derivatives containing imidazole
  申请人：Smith Kline & French Laboratories Limited

  公开号：US03968227A1

  公开（公告）日：1976-07-06

  The compounds are C.sub.2 -C.sub.8 straight chain alkanes terminally substituted, symmetrically or unsymmetrically, by N-(N'-substituted guanidino), N-(N',N" -disubstituted guanidino), N-(N'-substituted thioureido), N-(nitromethylene amidino) or S-(N-substituted isothioureido) groups. Two compounds of the invention are 1,3-bis-[N'-(2-(5-methyl-4-imidazolylmethylthio)ethyl)guanidino]propane and 1,3-bis-[S-(N-2-(5-methyl-4-imidazolylmethylthio)ethyl)isothioureido]p ropane. The compounds of this invention are inhibitors of H-2 histamine receptors.

  化合物为C2-C8直链烷烃，末端被N-(N'-取代胍基)、N-(N',N"-二取代胍基)、N-(N'-取代硫脲基)、N-(硝甲基亚胺基)或S-(N-取代异硫脲基)对称或不对称取代。本发明的两种化合物是1,3-双[N'-(2-(5-甲基-4-咪唑基甲硫基)乙基)胍基]丙烷和1,3-双[S-(N-2-(5-甲基-4-咪唑基甲硫基)乙基)异硫脲基]丙烷。本发明的化合物是H-2组胺受体的抑制剂。
• Certain nitrogen heterocyclic isothiocyanate esters
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04090026A1

  公开（公告）日：1978-05-16

  Process for preparing thioureas by treating isothiocyanates with ammonia and alkylamines. A specific product is N-methyl-N'-[2-((5-methyl-4-imidazolyl)methylthio)ethyl]thiourea, useful as a histamine H.sub.2 -antagonist.

  通过用氨和烷胺处理异硫氰酸酯来制备硫脲的过程。一个具体的产品是N-甲基-N'-[2-((5-甲基-4-咪唑基)甲硫基)乙基]硫脲，可用作组胺H.sub.2-拮抗剂。
• Certain thiazoles and oxazoles
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04025527A1

  公开（公告）日：1977-05-24

  The compounds are N,N'-substituted thioureas, ureas and guanidines which are H-2 histamine receptor inhibitors. Two compounds of this invention are N,N'-bis[2-((4-methyl-5-imidazolyl)methylthio)ethyl]thiourea and N,N'-bis[2-((4-methyl-5-imidazolyl)methylthio)ethyl]-N"-cyanoguanidine.

  这些化合物是N,N'-取代硫脲、尿素和胍胺，它们是H-2组胺受体抑制剂。本发明的两种化合物是N,N'-双[2-((4-甲基-5-咪唑基)甲硫基)乙基]硫脲和N,N'-双[2-((4-甲基-5-咪唑基)甲硫基)乙基]-N"-氰基胍胺。
• Nitromethylene amidino derivatives containing imidazole groups
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04151289A1

  公开（公告）日：1979-04-24

  The compunds are C.sub.2 -C.sub.8 straight chain alkanes terminally substituted, symmetrically or unsymmetrically, by N-(N'-substituted guanidino), N-(N',N"-disubstituted guanidino), N-(N'-substituted thioureido), N-(nitromethylene amidino) or S-(N-substituted isothioureido)groups. Two compounds of the invention are 1,3-bis-[N'-(2-(5-methyl-4-imidazolylmethylthio)ethyl)guanidino]propane and 1,3-bis-[S-(N-2-(5-methyl-4-imidazolylmethylthio)ethyl)isothioureido]p ropane. The compounds of this invention are inhibitors of H-2 histamine receptors.

  该化合物是C.sub.2-C.sub.8直链烷基，通过N-（N'-取代的鸟氨酸基），N-（N'，N"-二取代的鸟氨酸基），N-（N'-取代的硫脲基），N-（亚硝基甲亚胺基）或S-（N-取代的异硫脲基）末端取代的对称或非对称化合物。本发明的两种化合物是1,3-双-[N'-(2-(5-甲基-4-咪唑甲基硫基)乙基)鸟氨酸基]丙烷和1,3-双-[S-(N-2-(5-甲基-4-咪唑甲基硫基)乙基)异硫脲基]丙烷。本发明化合物是H-2组胺受体的抑制剂。
• Heterocyclic thioureas, isothioureas, guanidines and
  申请人：Smith Kline & French Laboratories Limited

  公开号：US04405621A1

  公开（公告）日：1983-09-20

  The compounds are C.sub.2 -C.sub.8 straight chain alkanes terminally substituted, symmetrically or unsymmetrically, by N-(N'-substituted guanidino), N-(N',N"-disubstituted guanidino), N-(N'-substituted thioureido), N-(nitromethylene amidino) or S-(N-substituted isothioureido)groups. Two compounds of the invention are 1,3-bis-[N'-(2-(5-methyl-4-imidazolylmethylthio)ethyl)guanidino]propane and 1,3-bis-[S-(N-2-(5-methyl-4-imidazolylmethylthio)ethyl)isothioureido]p ropane. The compounds of this invention are inhibitors of H-2 histamine receptors.

  该化合物是C.sub.2-C.sub.8直链烷基，通过N-(N'-取代基)guanidino、N-(N',N"-二取代基)guanidino、N-(N'-取代硫脲基)、N-(硝基亚甲基酰胺基)或S-(N-取代异硫脲基)基端置换的对称或不对称化合物。本发明的两种化合物是1,3-双-[N'-(2-(5-甲基-4-咪唑基甲硫基)乙基)guanidino]丙烷和1,3-双-[S-(N-2-(5-甲基-4-咪唑基甲硫基)乙基)异硫脲基]丙烷。本发明化合物是H-2组胺受体的抑制剂。