氨甲酸,[[甲基[(甲基氨基)羰基]氨基]硫代甲基]-,苯基酯 | 139407-70-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 氨甲酸,[[甲基[(甲基氨基)羰基]氨基]硫代甲基]-,苯基酯
• 英文名称: phenyl N-[methyl(methylcarbamoyl)carbamothioyl]carbamate
• CAS: 139407-70-8
• 化学式: C₁₁H₁₃N₃O₃S
• 分子量: 267.309
• InChiKey: GDQOIHUNMOBTOY-UHFFFAOYSA-N

物化性质

• 密度：
  1.313±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  70.67
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  氨甲酸,[[甲基[(甲基氨基)羰基]氨基]硫代甲基]-,苯基酯 在 溴 作用下， 以 乙醇 为溶剂， 反应 0.17h， 以78%的产率得到氨甲酸,(2,4-二甲基-3-羰基-1,2,4-噻重氮基戊啶-5-亚基)-,苯基酯
  参考文献：
  名称：

  The reactions of 5-amino-1,2,3,4-thiatriazoles with isocyanates

  摘要：

  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.

  DOI：

  10.1021/jo00032a014
• 作为产物：
  描述：

  氯甲酸苯酯 、 alkaline earth salt of/the/ methylsulfuric acid 以 丙酮 为溶剂， 反应 3.17h， 生成 氨甲酸,[[甲基[(甲基氨基)羰基]氨基]硫代甲基]-,苯基酯
  参考文献：
  名称：

  The reactions of 5-amino-1,2,3,4-thiatriazoles with isocyanates

  摘要：

  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.

  DOI：

  10.1021/jo00032a014