(3aS*,6aS*)-1-cyclohexyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: (3aS*,6aS*)-1-cyclohexyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one
• 英文别名: 1-cyclohexyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one；(3aS,6aS)-4-cyclohexyl-2-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-5-one
• 化学式: C₁₀H₁₆N₄OS
• 分子量: 240.329
• InChiKey: RDEWBWZOQJACCT-SFYZADRCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  88.5
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  N-环己基脲 在 盐酸 、 potassium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.5h， 生成 (3aS*,6aS*)-1-cyclohexyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one
  参考文献：
  名称：

  New access to thioglycolurils by condensation of 4,5-dihydroxyimidazolidin-2-ones(thiones) with HSCN

  摘要：

  A general and highly effective protocol for the direct synthesis of mono- and dithioglycolurils containing various substituents at the 1,3-nitrogen atoms has been developed based on the condensation of easily accessible dihydroxyimidazolidin-2-ones with HSCN under mild reactions conditions. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.09.071

文献信息

• Synthesis and Structure of 1-Substituted Semithioglycolurils
  作者：Vladimir V. Baranov、Anton A. Galochkin、Yulia V. Nelyubina、Angelina N. Kravchenko、Nina N. Makhova

  DOI：10.1055/s-0040-1707391

  日期：2020.9

  Two methods for the synthesis of previously unavailable 1-substituted semithioglycolurils were developed. These methods consist of the cyclocondensation of 1-substituted ureas with 4,5-dihydroxy- or 4,5-dimethoxyimidazolidine-2-thione or glyoxal, followed by the reaction of the resulting 1-substituted 4,5-dihydroxyimidazolidine-2-ones with HSCN in a two-step one-pot procedure. Two of the desired semithioglycolurils

  开发了两种合成先前不可用的1-取代的半硫甘脲的方法。这些方法包括1-取代的脲与4，5-二羟基-或4，5-二甲氧基咪唑烷-2-硫酮或乙二醛的环缩合，然后使所得的1-取代的4，5-二羟基咪唑烷-2-酮反应。 HSCN采用两步一锅法。获得了两种期望的半硫代糖基尿嘧啶，为团块。
• New access to thioglycolurils by condensation of 4,5-dihydroxyimidazolidin-2-ones(thiones) with HSCN
  作者：Vladimir V. Baranov、Yulia V. Nelyubina、Angelina N. Kravchenko、Natalya G. Kolotyrkina、Ksenia A. Biriukova

  DOI：10.1016/j.tetlet.2015.09.071

  日期：2015.10

  A general and highly effective protocol for the direct synthesis of mono- and dithioglycolurils containing various substituents at the 1,3-nitrogen atoms has been developed based on the condensation of easily accessible dihydroxyimidazolidin-2-ones with HSCN under mild reactions conditions. (C) 2015 Elsevier Ltd. All rights reserved.