5-amino-3-butyl-2-imino-1,3,4-thiadiazole | 1114548-25-2

• 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-amino-3-butyl-2-imino-1,3,4-thiadiazole
• 英文别名: 5-Amino-3-butyl-2-imino-1,3,4-thiadiazoline；4-butyl-5-imino-1,3,4-thiadiazol-2-amine
• CAS: 1114548-25-2
• 化学式: C₆H₁₂N₄S
• 分子量: 172.254
• InChiKey: VBFIBGQFXFCYDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  90.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 ammonium hydroxide 作用下， 反应 2.0h， 以2.14 g的产率得到5-amino-3-butyl-2-imino-1,3,4-thiadiazole
  参考文献：
  名称：

  Synthesis and properties of diaminothiadiazoles

  摘要：

  Refined synthetic procedure for preparation of 3,5-diamino-1,2,4-thiadiazole and 2,5-diamino-1,3,4- thiadiazole based on the reaction of dithiourea or amidinothiourea with hydrogen peroxide is developed. The optimal reagents ratio was found, and monitoring methods were developed. It resulted in the increase of the target product yield and in a shorter reaction time. On the basis of 2,5-diamino-1,3,4-thiadiazole the alkyl-substituted 1,3,4-diaminothiadiazolidines were synthesized. The compounds prepared were characterized by the elemental analysis data, the IR, H-1 NMR, and electronic spectra, and also by mass spectrometry.

  DOI：

  10.1134/s1070363208030237