1-cyclohexyl-2-thioxo-dihydro-pyrimidine-4,6-dione | 20974-13-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-cyclohexyl-2-thioxo-dihydro-pyrimidine-4,6-dione
• 英文别名: 1-Cyclohexyl-2-thiobarbitursaeure；1-Cyclohexylthiobarbitursaeure
• CAS: 20974-13-4
• 化学式: C₁₀H₁₄N₂O₂S
• 分子量: 226.299
• InChiKey: KTORSWLJMVNUPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.95
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  49.41
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,3-二氧杂环戊烯并[4,5-g]异喹啉-5-醇,5,6,7,8-四氢-4-甲氧基-6-甲基- 、 1-cyclohexyl-2-thioxo-dihydro-pyrimidine-4,6-dione 以 甲醇 为溶剂， 以91%的产率得到5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1-cyclohexyl-2-thiobarbituric acid
  参考文献：
  名称：

  摘要：

  The reaction of barbituric acid and its N-substituted derivatives and 2-thio analogs with cotarnine forms 5-(4-methoxy-6-methyl-5,6,7,8-tetrahildro-2H-1,3-methylenedioxy-[4,5-g]isoquinolinyl-1)barbituric acids, a new class of zwitter-ions, the structure of which was studied by H-1 and C-13 NMR spectroscopy and mass spectrometry. The prepared compounds exist in solution as stable intermolecular associates and have a complicated H-bonded structure.

  DOI：

  10.1023/a:1014821016904
• 作为产物：
  描述：

  1-环己基-2-硫脲 、 丙二酸二乙酯 生成 1-cyclohexyl-2-thioxo-dihydro-pyrimidine-4,6-dione
  参考文献：
  名称：

  摘要：

  The reaction of barbituric acid and its N-substituted derivatives and 2-thio analogs with cotarnine forms 5-(4-methoxy-6-methyl-5,6,7,8-tetrahildro-2H-1,3-methylenedioxy-[4,5-g]isoquinolinyl-1)barbituric acids, a new class of zwitter-ions, the structure of which was studied by H-1 and C-13 NMR spectroscopy and mass spectrometry. The prepared compounds exist in solution as stable intermolecular associates and have a complicated H-bonded structure.

  DOI：

  10.1023/a:1014821016904