5-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-2-phenylamino-1,3,4-thiadiazole | 575465-90-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-2-phenylamino-1,3,4-thiadiazole
• 英文别名: {5-[(4,6-Dimethylpyrimidin-2-ylthio)methyl](1,3,4-thiadiazol-2-yl)}phenylamine；5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N-phenyl-1,3,4-thiadiazol-2-amine
• CAS: 575465-90-6
• 化学式: C₁₅H₁₅N₅S₂
• 分子量: 329.45
• InChiKey: FIKGSYNHVPKGBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  117
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (4,6-二甲基嘧啶-2-基硫烷基)乙酸酰肼 在 硫酸 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 5-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-2-phenylamino-1,3,4-thiadiazole
  参考文献：
  名称：

  Synthesis of new pyrimidinylthio-substituted 1,3,4-oxa(thia)diazoles and 1,2,4-triazoles

  摘要：

  Novel 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazole-3-thiones bearing the pyrimidinylthio-moiety were synthesized by cyclization of a substituted-thiosemicarbazide precursor under different conditions. The thiosemicarbazide intermediates were easily accessed from reaction of biologically active 2-(4,6-dimethylpyrimidin-2-ylthio)acetohydrazide and 2-(2-dimethylamino-6-methyl pyrimidin-4-ylthio) acetohydrazide with cyclohexyl or phenyl isothiocyanate. The compounds are characterized by H-1, C-13 NMR, IR spectroscopy and analytical data.[GRAPHICS].

  DOI：

  10.1080/17415993.2012.692790

文献信息

• Synthesis of new pyrimidinylthio-substituted 1,3,4-oxa(thia)diazoles and 1,2,4-triazoles
  作者：Milda M. Burbuliene、Aliona Simkus、Povilas Vainilavicius

  DOI：10.1080/17415993.2012.692790

  日期：2012.8

  Novel 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazole-3-thiones bearing the pyrimidinylthio-moiety were synthesized by cyclization of a substituted-thiosemicarbazide precursor under different conditions. The thiosemicarbazide intermediates were easily accessed from reaction of biologically active 2-(4,6-dimethylpyrimidin-2-ylthio)acetohydrazide and 2-(2-dimethylamino-6-methyl pyrimidin-4-ylthio) acetohydrazide with cyclohexyl or phenyl isothiocyanate. The compounds are characterized by H-1, C-13 NMR, IR spectroscopy and analytical data.[GRAPHICS].