[[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiourea | 1394137-44-0

• 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-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiourea
• CAS: 1394137-44-0
• 化学式: C₁₃H₁₀F₆N₆S
• 分子量: 396.319
• InChiKey: QDWFTZZFQLYJBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.55
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  81.12
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  [[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiourea 、 2-溴-4'-硝基苯乙酮 以 乙醇 为溶剂， 反应 0.25h， 以63%的产率得到1-(1-(3,5-bis(trifluoromethyl)phenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene)-2-(4-(4-nitrophenyl) thiazol-2-yl)hydrazine
  参考文献：
  名称：

  Hybrids of ravuconazole: Synthesis and biological evaluation

  摘要：

  In continuation of our work on antimicrobial agents, a number of hybrid molecules 4a-y containing thiazole and triazole pharmacophores were designed and synthesized. The structure of the compounds was established by IR, NMR, MS and CHN analysis. All the synthesized compounds were tested for qualitative (Zone of inhibition) and quantitative (MIC) antimicrobial activities against four pathogenic bacteria Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and two pathogenic fungi Candida albicans and Aspergillus niger. Of all the synthesized compounds screened, most of them show potent antimicrobial activity against Gram positive and Gram negative bacteria as well as the fungi species. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.05.010
• 作为产物：
  描述：

  尼麦角林杂质D 在 溶剂黄146 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 1.25h， 生成 [[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiourea
  参考文献：
  名称：

  Hybrids of ravuconazole: Synthesis and biological evaluation

  摘要：

  In continuation of our work on antimicrobial agents, a number of hybrid molecules 4a-y containing thiazole and triazole pharmacophores were designed and synthesized. The structure of the compounds was established by IR, NMR, MS and CHN analysis. All the synthesized compounds were tested for qualitative (Zone of inhibition) and quantitative (MIC) antimicrobial activities against four pathogenic bacteria Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and two pathogenic fungi Candida albicans and Aspergillus niger. Of all the synthesized compounds screened, most of them show potent antimicrobial activity against Gram positive and Gram negative bacteria as well as the fungi species. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.05.010