chlorobis(3-methylisothiosemicarbazide-κ2-N1,N4)zinc(II) chloride | 454222-22-1

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: chlorobis(3-methylisothiosemicarbazide-κ2-N1,N4)zinc(II) chloride
• 英文别名: zinc;methyl N-aminocarbamimidothioate;dichloride
• CAS: 454222-22-1
• 化学式: C₄H₁₄ClN₆S₂Zn*Cl
• 分子量: 346.623
• InChiKey: DMPUACFAJIGTCQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -6.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  174
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  S-甲基异硫氨基脲盐酸盐 、 zinc(II) acetate dihydrate 、 lithium chloride 以 乙醇 为溶剂， 生成 chlorobis(3-methylisothiosemicarbazide-κ2-N1,N4)zinc(II) chloride
  参考文献：
  名称：

  Transition metal complexes with thiosemicarbazide-based ligands. XLIII.

  摘要：

  In the title compound, [ZnCl(C(2)H(7)N(3)S)(2)]Cl, the Zn(II) ion is five-coordinated in a distorted trigonal-bipyramidal arrangement, with the hydrazine N atoms located in the apical positions. The structure is stabilized by N[bond]H...Cl hydrogen bonds, which involve both the Cl atoms and all the hydrogen donors, except for one of the two thioamide N atoms. A comparison of the geometry of thiosemicarbazide and S-methylisothiosemicarbazide complexes with Zn(II), Cu(II) and Ni(II) shows the pronounced influence of the hydrogen-bond network on the coordination geometry of Zn(II) compounds.

  DOI：

  10.1107/s0108270102007564