1-[(2-Bromophenyl)methylideneamino]-3-methylthiourea | 301202-81-3

• 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-Bromophenyl)methylideneamino]-3-methylthiourea
• CAS: 301202-81-3
• 化学式: C₉H₁₀BrN₃S
• 分子量: 272.168
• InChiKey: VKMOWBQNTIKXTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  68.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-甲基马来酰亚胺 、 1-[(2-Bromophenyl)methylideneamino]-3-methylthiourea 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 0.17h， 生成 (RS)-2-(2-(2-bromobenzylidene)hydrazono-3-methyl-4-oxo-thiazolidin-5-yl)-N-methylacetamide
  参考文献：
  名称：

  Synthesis of 2-Hydrazolyl-4-Thiazolidinones Based on Multicomponent Reactions and Biological Evaluation Against Trypanosoma Cruzi

  摘要：

  A series of 18 novel 2-hydrazolyl-4-thiazolidinones-5-carboxylic acids, amides and 5,6-alpha,beta-unsaturated esters were synthesized, and their in vitro activity on cruzipain and T. cruzi epimastigotes was determined. Some agents show activity at 37 mu m concentration in the enzyme assay. Computational tools and docking were used to correlate the biological response with the physicochemical parameters of the compounds and their cruzipain inhibitory effects.

  DOI：

  10.1111/j.1747-0285.2010.01071.x
• 作为产物：
  描述：

  4-甲基氨基硫脲 、 邻溴苯甲醛 在 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 0.05h， 生成 1-[(2-Bromophenyl)methylideneamino]-3-methylthiourea
  参考文献：
  名称：

  Synthesis of 2-Hydrazolyl-4-Thiazolidinones Based on Multicomponent Reactions and Biological Evaluation Against Trypanosoma Cruzi

  摘要：

  A series of 18 novel 2-hydrazolyl-4-thiazolidinones-5-carboxylic acids, amides and 5,6-alpha,beta-unsaturated esters were synthesized, and their in vitro activity on cruzipain and T. cruzi epimastigotes was determined. Some agents show activity at 37 mu m concentration in the enzyme assay. Computational tools and docking were used to correlate the biological response with the physicochemical parameters of the compounds and their cruzipain inhibitory effects.

  DOI：

  10.1111/j.1747-0285.2010.01071.x

文献信息

• Synthesis of 2-Hydrazolyl-4-Thiazolidinones Based on Multicomponent Reactions and Biological Evaluation Against Trypanosoma Cruzi
  作者：Chiara Pizzo、Cecilia Saiz、Alan Talevi、Luciana Gavernet、Pablo Palestro、Carolina Bellera、Luis Bruno Blanch、Diego Benítez、Juan J. Cazzulo、Agustina Chidichimo、Peter Wipf、S. Graciela Mahler

  DOI：10.1111/j.1747-0285.2010.01071.x

  日期：2011.3

  A series of 18 novel 2-hydrazolyl-4-thiazolidinones-5-carboxylic acids, amides and 5,6-alpha,beta-unsaturated esters were synthesized, and their in vitro activity on cruzipain and T. cruzi epimastigotes was determined. Some agents show activity at 37 mu m concentration in the enzyme assay. Computational tools and docking were used to correlate the biological response with the physicochemical parameters of the compounds and their cruzipain inhibitory effects.