1-[(4-Bromobenzoyl)amino]-3-(4-bromophenyl)thiourea | 827579-58-8

• 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-[(4-Bromobenzoyl)amino]-3-(4-bromophenyl)thiourea
• CAS: 827579-58-8
• 化学式: C₁₄H₁₁Br₂N₃OS
• 分子量: 429.135
• InChiKey: FXXYRHBZOGJFLC-UHFFFAOYSA-N

物化性质

• 密度：
  1.789±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  85.2
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-[(4-Bromobenzoyl)amino]-3-(4-bromophenyl)thiourea 在 硫酸 作用下， 反应 0.5h， 以73%的产率得到N,5-双(4-溴苯基)-1,3,4-噻二唑-2-胺
  参考文献：
  名称：

  1,3,4-Thiadiazole Derivatives. Synthesis, Structure Elucidation, and Structure−Antituberculosis Activity Relationship Investigation

  摘要：

  A series of 2,5-disubstituted-1,3,4-thiadiazoles were synthesized, the compounds structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Among the tested compounds, 2-phenylamino-5-(4-fluorophenyl)-1,3,4-thiadiazole 22 showed the highest inhibitory activity. The relationships between the structures of compounds and their antituberculosis activity were investigated by the Electronic-Topological Method (ETM) and feed forward neural networks (FFNNs) trained with the back-propagation algorithm. As a result of the approach, a system of pharmacophores and anti-pharmacophores has been found that effectively separates compounds of the examination set into groups of active and inactive compounds. The system can be applied to the screening and design of new active compounds possessing skeletons similar to those used in the present study.

  DOI：

  10.1021/jm0495632
• 作为产物：
  描述：

  phenyl 4-bromobenzoate 在 一水合肼 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 3.5h， 生成 1-[(4-Bromobenzoyl)amino]-3-(4-bromophenyl)thiourea
  参考文献：
  名称：

  1,3,4-Thiadiazole Derivatives. Synthesis, Structure Elucidation, and Structure−Antituberculosis Activity Relationship Investigation

  摘要：

  A series of 2,5-disubstituted-1,3,4-thiadiazoles were synthesized, the compounds structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv using the BACTEC 460 radiometric system. Among the tested compounds, 2-phenylamino-5-(4-fluorophenyl)-1,3,4-thiadiazole 22 showed the highest inhibitory activity. The relationships between the structures of compounds and their antituberculosis activity were investigated by the Electronic-Topological Method (ETM) and feed forward neural networks (FFNNs) trained with the back-propagation algorithm. As a result of the approach, a system of pharmacophores and anti-pharmacophores has been found that effectively separates compounds of the examination set into groups of active and inactive compounds. The system can be applied to the screening and design of new active compounds possessing skeletons similar to those used in the present study.

  DOI：

  10.1021/jm0495632

文献信息

• A Novel Strategy for the Construction of Azole Heterocycles via an Oxidative Desulfurization Approach Using Iodobenzene and Oxone®
  作者：Vikas Telvekar、Kavitkumar Patel、Nikhil Jadhav、Prashant Jagadhane

  DOI：10.1055/s-0031-1290439

  日期：2012.8

  The oxidative desulfurization approach has been utilized for the construction of oxadiazole and thiadiazole heterocycles using iodobenzene and Oxone ® . The use of iodobenzene and the inexpensive readily available oxidant Oxone ® makes the reaction system simple and versatile for desulfurization.

  氧化脱硫方法已用于使用碘苯和 Oxone ® 构建恶二唑和噻二唑杂环。碘苯和廉价易得的氧化剂 Oxone ® 的使用使反应系统简单且适用于脱硫。