7a-Ethoxy-5,7-dimethyl-2-p-tolylamino-5,7a-dihydro-1-thia-3,3a,5,6-tetraaza-indene-4-thione | 137553-87-8

• 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: 7a-Ethoxy-5,7-dimethyl-2-p-tolylamino-5,7a-dihydro-1-thia-3,3a,5,6-tetraaza-indene-4-thione
• 英文别名: 8a-Ethoxy-6,8-dimethyl-2-(4-toluidino)-6,8a-dihydro-5H-[1,3,4]thiadiazolo[3,2-d][1,2,4]triazine-5-thione；8a-ethoxy-6,8-dimethyl-2-(4-methylphenyl)imino-3H-[1,3,4]thiadiazolo[3,2-d][1,2,4]triazine-5-thione
• CAS: 137553-87-8
• 化学式: C₁₅H₁₉N₅OS₂
• 分子量: 349.481
• InChiKey: OLRGMSZHVRDGAY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  对甲苯异氰酸酯 以 苯 为溶剂， 反应 23.0h， 生成 7a-Ethoxy-5,7-dimethyl-2-p-tolylamino-5,7a-dihydro-1-thia-3,3a,5,6-tetraaza-indene-4-thione
  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.