1:1 N-methylthiourea-18-crown-6 complex | 87843-32-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 英文名称: 1:1 N-methylthiourea-18-crown-6 complex
• CAS: 87843-32-1
• 化学式: C₂H₆N₂S*C₁₂H₂₄O₆
• 分子量: 354.468
• InChiKey: NZRPTGROEYNOSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.45
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  93.43
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1,4-二碘全氟丁烷 、 1:1 N-methylthiourea-18-crown-6 complex 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds

  摘要：

  A carefully designed strategy is presented for the construction of ternary cocrystals, based on the orthogonality of two supramolecular interaction modes: hydrogen bonding between crown ethers and thioureas and the halogen bonding between thioureas and perfluorohalocarbons. Tested on a set comprising two crown ethers, two thioureas and five halogen bond donors, the strategy resulted in a high, 75% success rate, with 15/20 component combinations yielding at least one cocrystal. Crystal structure analysis revealed the interplay between the hydrogen and halogen bonding motifs, also shedding light on the variables affecting their formation.

  DOI：

  10.1021/jacs.6b02854
• 作为产物：
  描述：

  18-冠醚-6 、 N-甲硫脲 以 甲醇 为溶剂， 反应 48.0h， 生成 1:1 N-methylthiourea-18-crown-6 complex
  参考文献：
  名称：

  Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds

  摘要：

  A carefully designed strategy is presented for the construction of ternary cocrystals, based on the orthogonality of two supramolecular interaction modes: hydrogen bonding between crown ethers and thioureas and the halogen bonding between thioureas and perfluorohalocarbons. Tested on a set comprising two crown ethers, two thioureas and five halogen bond donors, the strategy resulted in a high, 75% success rate, with 15/20 component combinations yielding at least one cocrystal. Crystal structure analysis revealed the interplay between the hydrogen and halogen bonding motifs, also shedding light on the variables affecting their formation.

  DOI：

  10.1021/jacs.6b02854