5-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-2(3H)-thione | 1446909-36-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-2(3H)-thione
• 英文别名: 4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-methyl-1H-imidazole-2-thione
• CAS: 1446909-36-9
• 化学式: C₁₇H₁₅FN₂OS
• 分子量: 314.383
• InChiKey: JMYOMEOTSAUWHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  56.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  5-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-2(3H)-thione 、 碘甲烷 在 三乙胺 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以84%的产率得到5-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-(methylthio)-1H-imidazole
  参考文献：
  名称：

  Convenient and Regiospecific Method for Synthesis of 4,5-Diaryl-1-methyl-2-(methylthio)-1H-imidazole

  摘要：

  A convenient, high-yielding, regiospecific synthesis of 1H-imidazole-2-thiones ring has been developed. In addition, a series of 4,5-diaryl-1-methyl-2-(methylthio)-1H-imidazoles 8 were synthesized and characterized. The structure of regioisomers was confirmed through nuclear Overhauser effect spectroscopy and NMR spectroscopy. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) to view the free supplemental file.

  DOI：

  10.1080/00397911.2012.717670
• 作为产物：
  描述：

  2-(4-Fluorophenyl)-1-(4-methoxyphenyl)ethan-1-one 在 溴 、 potassium carbonate 作用下， 以 甲醇 、 溶剂黄146 为溶剂， 反应 1.0h， 生成 5-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-methyl-1H-imidazole-2(3H)-thione
  参考文献：
  名称：

  Convenient and Regiospecific Method for Synthesis of 4,5-Diaryl-1-methyl-2-(methylthio)-1H-imidazole

  摘要：

  A convenient, high-yielding, regiospecific synthesis of 1H-imidazole-2-thiones ring has been developed. In addition, a series of 4,5-diaryl-1-methyl-2-(methylthio)-1H-imidazoles 8 were synthesized and characterized. The structure of regioisomers was confirmed through nuclear Overhauser effect spectroscopy and NMR spectroscopy. Supplemental materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) to view the free supplemental file.

  DOI：

  10.1080/00397911.2012.717670