tetrahydro-1,2,4,5-tetramethyl-1,2,4,5-tetrazine-3,6-dithione | 131273-68-2

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: tetrahydro-1,2,4,5-tetramethyl-1,2,4,5-tetrazine-3,6-dithione
• 英文别名: 1,2,4,5-Tetramethyl-1,2,4,5-tetrazinane-3,6-dithione
• CAS: 131273-68-2
• 化学式: C₆H₁₂N₄S₂
• 分子量: 204.32
• InChiKey: IGYXITDTONBHDO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  77.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  tetrahydro-1,2,4,5-tetramethyl-1,2,4,5-tetrazine-3,6-dithione 在 lead(IV) acetate 作用下， 以 二氯甲烷 、 三氟乙酸 为溶剂， 生成
  参考文献：
  名称：

  Tetraalkyl-p-urazines and their cation radicals

  摘要：

  X-ray structures for tetramethyl-p-urazine 1 and its dithia derivative 3 show these compounds to exist in significantly twisted boat structures with nearly planar nitrogens. The X-ray structure of the fused bicyloco-[2.2.2]octyl derivative cation radical 4.+ is consistent with a delocalized structure having equivalent N-N bonds and planar nitrogens. ESR and ENDOR data are consistent with delocalized cation radicals in solution. Cyclic voltammetry and cation radical optical absorption data are reported. Differences between the solvent dependence of the optical absorption maximum for 4.+ and for a bisalkoxyurea which is known to have the positive charge localized (5.+) are discussed.

  DOI：

  10.1021/jo00003a027
• 作为产物：
  描述：

  tetramethyl-p-urazine 在 tetraphosphorus decasulfide 作用下， 以 甲苯 为溶剂， 反应 4.0h， 以64%的产率得到tetrahydro-1,2,4,5-tetramethyl-1,2,4,5-tetrazine-3,6-dithione
  参考文献：
  名称：

  Tetraalkyl-p-urazines and their cation radicals

  摘要：

  X-ray structures for tetramethyl-p-urazine 1 and its dithia derivative 3 show these compounds to exist in significantly twisted boat structures with nearly planar nitrogens. The X-ray structure of the fused bicyloco-[2.2.2]octyl derivative cation radical 4.+ is consistent with a delocalized structure having equivalent N-N bonds and planar nitrogens. ESR and ENDOR data are consistent with delocalized cation radicals in solution. Cyclic voltammetry and cation radical optical absorption data are reported. Differences between the solvent dependence of the optical absorption maximum for 4.+ and for a bisalkoxyurea which is known to have the positive charge localized (5.+) are discussed.

  DOI：

  10.1021/jo00003a027