4-烯丙基-5-(2-环己基乙基)-4H-1,2,4-噻唑-3-硫醇 | 590353-10-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-烯丙基-5-(2-环己基乙基)-4H-1,2,4-噻唑-3-硫醇
• 中文别名: 4-烯丙基-5-(2-环己基乙基)-2H-1,2,4-三唑-3-硫酮；5-(2-环己基乙基)-4-丙-2-烯基-2H-1,2,4-三唑-3-硫酮；4-烯丙基-5-(2-环己基乙基)-4H-1,2,4-三唑-3-硫醇
• 英文名称: 4-allyl-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5(4H)-thione
• 英文别名: 4-allyl-5-(2-cyclohexylethyl)-4H-1,2,4-triazole-3-thiol；3-(2-cyclohexylethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
• CAS: 590353-10-9
• 化学式: C₁₃H₂₁N₃S
• mdl: MFCD03945673
• 分子量: 251.396
• InChiKey: FWLZMEMFVIBISE-UHFFFAOYSA-N

物化性质

• 沸点：
  335.6±35.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  环己烷丙酸甲酯 在 一水合肼 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 5.0h， 生成 4-烯丙基-5-(2-环己基乙基)-4H-1,2,4-噻唑-3-硫醇
  参考文献：
  名称：

  Synthesis of novel 3-cyclohexylpropanoic acid-derived nitrogen heterocyclic compounds and their evaluation for tuberculostatic activity

  摘要：

  A series of novel 3-cyclohexylpropanoic acid derivatives and 3-cyclohexylpropanoic acid-derived nitrogen heterocyclic compounds (1-8) have been synthesized and evaluated for tuberculostatic activity. Compounds 1a, 1c, 1e and 1f bearing benzimidazole or benzimidazole-like systems showed the most potent tuberculostatic activity against Mycobacterium tuberculosis strains with MIC values ranging from 1.5 to 12.5 mu g/mL. More importantly 1a (6-chloro-2-(2-cyclohexylethyl)-4-nitro-1H-benzo[d]imidazole) and 1f (2-(2-cyclohexylethyl)-1H-imidazo[4,5-b]phenazine) appeared selective for M. tuberculosis as compared with eukaryotic cells (human fibroblasts), and other antimicrobial strains. These compounds may thus represent a novel, selective class of antitubercular agents. Additionally compound 1a stimulated type I collagen output by fibroblasts, in vitro. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.11.020