N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]thiourea

• 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: N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]thiourea
• 英文别名: N,N'-bis-[4-(1H-benzimidazol-2-yl)-phenyl]-thiourea；N,N'-Bis-[4-(1H-benzimidazol-2-yl)-phenyl]-thioharnstoff；1,3-bis[4-(1H-benzimidazol-2-yl)phenyl]thiourea
• 化学式: C₂₇H₂₀N₆S
• 分子量: 460.562
• InChiKey: AKZHWPFIZJUYJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  114
• 氢给体数：
  4
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-硝基-N-(2-硝基苯基)苯甲酰胺 在 盐酸 、 乙醇 、 tin(ll) chloride 作用下， 生成 N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]thiourea
  参考文献：
  名称：

  Miklaszewski; Niementowski, Chemische Berichte, 1901, vol. 34, p. 2963

  摘要：

  DOI：

文献信息

• Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors
  作者：Sree Kanth Sivan、Radhika Vangala、Vijjulatha Manga

  DOI：10.1016/j.bmc.2013.05.038

  日期：2013.8

  Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 mu M) concentrations. (C) 2013 Elsevier Ltd. All rights reserved.
• Miklaszewski; Niementowski, Chemische Berichte, 1901, vol. 34, p. 2963
  作者：Miklaszewski、Niementowski

  DOI：——

  日期：——