ethyl N-[(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)carbamothioyl]carbamate | 137553-73-2

• 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: ethyl N-[(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)carbamothioyl]carbamate
• CAS: 137553-73-2
• 化学式: C₉H₁₃N₅O₃S₂
• 分子量: 303.366
• InChiKey: HCERAKJYZLKRMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  150
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,8-dimethyl-3-thioxo-<1,3,4>thiadiazolo<3,2-d><1,2,4>triazylium-6-ethoxycarbonyl aminide 以 乙醇 、 水 为溶剂， 反应 24.0h， 以89%的产率得到ethyl N-[(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)carbamothioyl]carbamate
  参考文献：
  名称：

  Regioselective iminophosphorane-mediated annelation of a 1,3,4-thiadiazole ring into a 1,2,4-triazine ring: Preparation of novel mesoionic compounds derived from [1,3,4]thiadiazolo[2,3-c]- and [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines.

  摘要：

  Aza Wittig-type reaction of iminophosphorane 1 derived from 4-amino-2,6-dimethyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine with several types of iso(thio)cyanates leads to [1,3,4]thiadiazolo[2,3-c][1,2,4]triazines 2, 3 and 6 which display mesoionic or zwitterionic character. The thioanalog iminophosphorane 8 reacts with iso(thio)cyanates to give in regioselective fashion the [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines 9, 12 and 16.

  DOI：

  10.1016/s0040-4020(01)82326-7

文献信息

• Regioselective iminophosphorane-mediated annelation of a 1,3,4-thiadiazole ring into a 1,2,4-triazine ring: Preparation of novel mesoionic compounds derived from [1,3,4]thiadiazolo[2,3-c]- and [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines.
  作者：Pedro Molina、Mateo Alajarín、Antonia López-Lázaro

  DOI：10.1016/s0040-4020(01)82326-7

  日期：1991.8

  Aza Wittig-type reaction of iminophosphorane 1 derived from 4-amino-2,6-dimethyl-5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine with several types of iso(thio)cyanates leads to [1,3,4]thiadiazolo[2,3-c][1,2,4]triazines 2, 3 and 6 which display mesoionic or zwitterionic character. The thioanalog iminophosphorane 8 reacts with iso(thio)cyanates to give in regioselective fashion the [1,3,4]thiadiazolo[3,2-d][1,2,4]triazines 9, 12 and 16.