diacetatobis(trimethylenethiourea)zinc(II) monohydrate | 427883-23-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: diacetatobis(trimethylenethiourea)zinc(II) monohydrate
• 英文别名: diacetatobis(tetrahydropyrimidine-2-thione-κS)zinc(II) monohydrate；zinc;1,4,5,6-tetrahydropyrimidin-3-ium-2-thiolate;diacetate;hydrate
• CAS: 427883-23-6
• 化学式: C₁₂H₂₂N₄O₄S₂Zn*H₂O
• 分子量: 433.868
• InChiKey: JSELELHPFCFHFX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -7.39
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  135
• 氢给体数：
  5
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3,4,5,6-四氢-2-嘧啶硫醇 、 zinc diacetate 以 乙腈 为溶剂， 生成 diacetatobis(trimethylenethiourea)zinc(II) monohydrate
  参考文献：
  名称：

  Diacetatobis(trimethylenethiourea)zinc(II) monohydrate

  摘要：

  In the title compound, [Zn(CH3COO)(2) (C4H8N2S)(2)].H2O, the Zn atom is tetrahedrally coordinated in the ZnO2S2 form. N- H...O and O-H...O intramolecular and intermolecular hydrogen bonds are formed by the four N atoms and the water molecule. N-H...O intermolecular hydrogen bonds and C-H...S and C-H...O intermolecular interactions interconnect columns formed by the molecules into layers. Adjacent layers are then linked by other N-H...O and O-H...O intermolecular hydrogen bonds to form a three-dimensional framework throughout the structure. The orientations of the acetate planes are such that the Zn atom lies within them.

  DOI：

  10.1107/s0108270101017577