1,2-bis(3-(4-chlorobenzoyl)thioureido)benzene | 1421271-31-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,2-bis(3-(4-chlorobenzoyl)thioureido)benzene
• 英文别名: 1-(4-chlorobenzoyl)-3-[2-({[(4-chlorophenyl)formamido]methanethioyl}amino)phenyl]thiourea；N,N’-(benzene-1,2-diyldicarbamothioyl)bis(4-chlorobenzamide)；4-chloro-N-[[2-[(4-chlorobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
• CAS: 1421271-31-9
• 化学式: C₂₂H₁₆Cl₂N₄O₂S₂
• 分子量: 503.433
• InChiKey: ZEWXZDDVNRIQAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.25
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  82.26
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-氯苯甲酰氯 以 丙酮 为溶剂， 反应 5.0h， 生成 1,2-bis(3-(4-chlorobenzoyl)thioureido)benzene
  参考文献：
  名称：

  Synthesis, Characterization and Biological Activity of Some Dithiourea Derivatives

  摘要：

  Novel dithiourea derivatives have been designed as HIV-1 protease inhibitors using Auto dock 4.2, synthesized and characterized by spectroscopic methods and microanalysis. 1-(3-Bromobenzoyl)-3- [2-({[(3-bromophenyl)form amido] methanethioyllamino)phenyl] thiourea (10) and 3-benzoyl-1{ [(phenylformamido)methanethioyl] amino}thiourea (12) gave a percentage viability of 17.9 +/- 5.6% and 11.2 +/- 0.9% against Trypanosoma brucei. Single crystal X-ray diffraction analysis of 1-benzoyl-3-(5-methyl-2-{[(phenylformamido)methanethioyl]amino}phenyl)thiourea (1), 3-benzoyl-1- (2-{[(phenylformamido)methanethioyl]amino}ethyl)thiourea (11), 3-benzoyl-1-{[(phenylformamido)methanethioyl]amino}thiourea (12) and 3-benzoyl-1- (4-{ [(phenylformamido)methanethioyl] amino}butyl)thioure a (14) have been presented. 1-(3-Bromobenzoyl) 3 [2-({[(3-bromophenyl)formamido]methanethioyl}amino)phenyl]thiourea (10) gave a percentage inhibition of 97.03 +/- 0.37% against HIV-1 protease enzyme at a concentration of 100 mu M.

  DOI：

  10.17344/acsi.2019.5689

文献信息

• Saeed, Aamer; Abbas, Naeem; Ashraf, Zaman, South African Journal of Chemistry, 2013, vol. 66, p. 273 - 278
  作者：Saeed, Aamer、Abbas, Naeem、Ashraf, Zaman、Bolte, Michael

  DOI：——

  日期：——