1-isopropyl-1H-benzoimidazole-2-carbothioic acid amide | 1263902-93-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-isopropyl-1H-benzoimidazole-2-carbothioic acid amide
• 英文别名: 1-Propan-2-ylbenzimidazole-2-carbothioamide
• CAS: 1263902-93-7
• 化学式: C₁₁H₁₃N₃S
• 分子量: 219.31
• InChiKey: ZYNWMSQCHRXYLP-UHFFFAOYSA-N

物化性质

• 熔点：
  163-164 °C
• 沸点：
  386.3±25.0 °C(predicted)
• 密度：
  1.27±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  75.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-isopropyl-1H-benzoimidazole-2-carbothioic acid amide 、 2-氯乙酰乙酸乙酯 以 乙醇 为溶剂， 反应 8.0h， 以42%的产率得到4-methyl-2-(1-isopropyl-1H-benzoimidazol-2-yl)-thiazole-5-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis and in vitro cytotoxic evaluation of some thiazolylbenzimidazole derivatives

  摘要：

  A novel kind of thiazolylbenzimidazole derivatives were designed and synthesized and evaluated for their antitumor activity against SMMC-7721 and A549 cell lines. Most compounds showed good antitumor activities, and compound lib displayed remarkable in vitro anticancer activity comparable to taxol. The preliminary structure-activity relationship of these benzimidazole derivatives was discussed based on the experimental data obtained. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.11.014
• 作为产物：
  描述：

  1-isopropyl-2-cyano-1H-benzoimidazole 在 ammonium sulfide 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以47%的产率得到1-isopropyl-1H-benzoimidazole-2-carbothioic acid amide
  参考文献：
  名称：

  Synthesis and in vitro cytotoxic evaluation of some thiazolylbenzimidazole derivatives

  摘要：

  A novel kind of thiazolylbenzimidazole derivatives were designed and synthesized and evaluated for their antitumor activity against SMMC-7721 and A549 cell lines. Most compounds showed good antitumor activities, and compound lib displayed remarkable in vitro anticancer activity comparable to taxol. The preliminary structure-activity relationship of these benzimidazole derivatives was discussed based on the experimental data obtained. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.11.014

文献信息

• Synthesis and in vitro cytotoxic evaluation of some thiazolylbenzimidazole derivatives
  作者：Yu Luo、Feng Xiao、Shijing Qian、Wei Lu、Bo Yang

  DOI：10.1016/j.ejmech.2010.11.014

  日期：2011.1

  A novel kind of thiazolylbenzimidazole derivatives were designed and synthesized and evaluated for their antitumor activity against SMMC-7721 and A549 cell lines. Most compounds showed good antitumor activities, and compound lib displayed remarkable in vitro anticancer activity comparable to taxol. The preliminary structure-activity relationship of these benzimidazole derivatives was discussed based on the experimental data obtained. (C) 2010 Elsevier Masson SAS. All rights reserved.