sodium 1-methyl-4-cyano-5,6,7,8-tetrahydroisoquinoline-3-thiolate | 1367351-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: sodium 1-methyl-4-cyano-5,6,7,8-tetrahydroisoquinoline-3-thiolate
• 英文别名: Sodium;4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinoline-3-thiolate；sodium;4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinoline-3-thiolate
• CAS: 1367351-43-6
• 化学式: C₁₁H₁₁N₂S*Na
• 分子量: 226.278
• InChiKey: KLQQGZIQGWVOSZ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.95
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  37.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  sodium 1-methyl-4-cyano-5,6,7,8-tetrahydroisoquinoline-3-thiolate 、 2-溴-1-环丙基乙酮 以 N,N-二甲基甲酰胺 为溶剂， 以75%的产率得到(1-amino-5-methyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)(cyclopropyl)methanone
  参考文献：
  名称：

  Synthesis of the functionally 4-substituted 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines by SNVin reaction of 2-acetyl-1-(N-morpholinyl)cyclohexene with malonothio(dithio)amides

  摘要：

  4-Carbamoyl(thiocarbamoyl)-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines were synthesized by the S(N)Vin reaction of 2-acetyl-1-(N-morpholinyl)acetylcyclohexene with malonothio(dithio)amides. The cyclocondensation direction was confirmed with the X-ray diffraction analysis of 1-methyl-3-methylthio-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.

  DOI：

  10.1134/s1070363212020156
• 作为产物：
  描述：

  1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 0.17h， 以94%的产率得到sodium 1-methyl-4-cyano-5,6,7,8-tetrahydroisoquinoline-3-thiolate
  参考文献：
  名称：

  Synthesis of the functionally 4-substituted 1-methyl-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines by SNVin reaction of 2-acetyl-1-(N-morpholinyl)cyclohexene with malonothio(dithio)amides

  摘要：

  4-Carbamoyl(thiocarbamoyl)-3-thioxo-2,3,5,6,7,8-hexahydroisoquinolines were synthesized by the S(N)Vin reaction of 2-acetyl-1-(N-morpholinyl)acetylcyclohexene with malonothio(dithio)amides. The cyclocondensation direction was confirmed with the X-ray diffraction analysis of 1-methyl-3-methylthio-5,6,7,8-tetrahydroisoquinoline-4-carboxamide.

  DOI：

  10.1134/s1070363212020156