hexahydro-1,3-dimethyl-6-thioxo-1,3,5-triazin-2,4-dione | 62966-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: hexahydro-1,3-dimethyl-6-thioxo-1,3,5-triazin-2,4-dione
• 英文别名: 1,3-Dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
• CAS: 62966-83-0
• 化学式: C₅H₇N₃O₂S
• 分子量: 173.195
• InChiKey: QITGHEVDZDELHS-UHFFFAOYSA-N

物化性质

• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  84.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  tetrahydro-1,3-dimethyl-4-methylthio-6-thioxo-1,3,5-triazin-2-one 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 hexahydro-1,3-dimethyl-6-thioxo-1,3,5-triazin-2,4-dione
  参考文献：
  名称：

  Tosato, Maria Livia; Soccorsi, Laura, Journal of the Chemical Society. Perkin transactions II, 1982, p. 1321 - 1326

  摘要：

  DOI：

文献信息

• Singh, Harjit; Aggarwal, Pawan; Kumar, Subodh, Journal of the Chemical Society. Perkin transactions I, 1992, # 9, p. 1139 - 1144
  作者：Singh, Harjit、Aggarwal, Pawan、Kumar, Subodh

  DOI：——

  日期：——
• The reactions of 5-amino-1,2,3,4-thiatriazoles with isocyanates
  作者：Girts Kaugars、James P. Atherton、Fusen Han

  DOI：10.1021/jo00032a014

  日期：1992.3

  The reaction of 5-(arylamino)-1,2,3,4-thiatriazoles 1 with isocyanates initially gives 1,2,3,4-thiatriazol-5-ylureas 3 which can be isolated when the aryl group has o-alkyl substituents. Compounds 3 rearrange to 21 in the presence of triethylamine and then react with the second equivalent of isocyanate to give (4-aryl-2-alkyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene)ureas 12 rather than the (3-oxo-DELTA(4)-1,2,4-thiadiazolin-5-yl)ureas 7 which had been proposed previously.1 The latter compounds, prepared from 8 and isocyanates, also rearrange to 12. Mechanisms incorporating these observations are proposed (Schemes IV and VI). The structure of 12 was confirmed by single-crystal X-ray analysis of [4-(2,6-dimethylphenyl)-2-methyl-3-oxo-1,2,4-thiadiazolidin-5-ylidene]methylurea 12baa.
• TOSATO, M. L.;SOCCORSI, L., J. CHEM. SOC. PERKIN TRANS., 1982, N 11, 1321-1326
  作者：TOSATO, M. L.、SOCCORSI, L.

  DOI：——

  日期：——