2-(2,4-dichlorophenoxy)-N-((4,6-diethoxypyrimidin-2-yl)carbamothioyl)propanamide | 1018859-25-0

• 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: 2-(2,4-dichlorophenoxy)-N-((4,6-diethoxypyrimidin-2-yl)carbamothioyl)propanamide
• CAS: 1018859-25-0
• 化学式: C₁₈H₂₀Cl₂N₄O₄S
• 分子量: 459.353
• InChiKey: VDMBYIMQHXJGIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.86
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  94.6
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-(2,4-dichlorophenoxy)-N-((4,6-diethoxypyrimidin-2-yl)carbamothioyl)propanamide 在 溴 作用下， 以 乙腈 为溶剂， 生成 2-(2,4-dichlorophenoxy)-N-(5,7-diethoxy-[1,2,4]thiadiazolo[2,3-a]pyrimidin-2-ylidene)propanamide
  参考文献：
  名称：

  Facile One-Pot Reaction for the Regioselective Syntheses of 2H-[1,2,4]Thiadiazolo[2,3-a]pyrimidine Derivatives

  摘要：

  A convenient and rapid method for the preparation of 2H-1,2,4-thiadiazole[2,3-a]pyrimidine derivatives 3a-3e was developed. The investigations of their regioselective syntheses through a comparison of the different substituted groups on the pyrimidine ring using a semi-empirical MO calculation and an X-ray crystallographic analysis was also discussed.

  DOI：

  10.3987/com-07-11237
• 作为产物：
  描述：

  2-Amino-4,6-diethoxy-pyrimidin 、 2-(2,4-dichloro-phenoxy)-propionyl chloride 、 potassium thioacyanate 以 乙腈 为溶剂， 反应 4.0h， 生成 2-(2,4-dichlorophenoxy)-N-((4,6-diethoxypyrimidin-2-yl)carbamothioyl)propanamide
  参考文献：
  名称：

  Facile One-Pot Reaction for the Regioselective Syntheses of 2H-[1,2,4]Thiadiazolo[2,3-a]pyrimidine Derivatives

  摘要：

  A convenient and rapid method for the preparation of 2H-1,2,4-thiadiazole[2,3-a]pyrimidine derivatives 3a-3e was developed. The investigations of their regioselective syntheses through a comparison of the different substituted groups on the pyrimidine ring using a semi-empirical MO calculation and an X-ray crystallographic analysis was also discussed.

  DOI：

  10.3987/com-07-11237