S-methyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate | 947592-08-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: S-methyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate
• CAS: 947592-08-7
• 化学式: C₉H₁₂N₄S₃
• 分子量: 272.419
• InChiKey: PCQMFTBHQDHBBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.17
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  nickel(II) perchlorate hexahydrate 、 S-methyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate 以 甲醇 为溶剂， 以70%的产率得到[Ni(S-methyl-3-((2-S-Me-6-Me-4-pyrimidyl)methyl)dithiocarbazate)(S-Me-3-((2-S-Me-6-Me-4-pyrimidyl)methyl)dithiocarbazate-H)]ClO4
  参考文献：
  名称：

  Metal complexes of pyrimidine derived ligands – Syntheses, characterization and X-ray crystal structures of Ni(II), Co(III) and Fe(III) complexes of Schiff base ligands derived from S-methyl/S-benzyl dithiocarbazate and 2-S-methylmercapto-6-methylpyrimidine-4-carbaldehyde

  摘要：

  Two new pyrimidine based NNS tridentate Schiff base ligands S-methyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate [HL1] and S-benzyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate [HL?] have been synthesised by the 1: 1 condensation of 2-S-methylmercapto-6-methylpyrimidine-4-carbaldehyde and S-methyl/S-benzyl dithiocarbazate. A Ni(II) complex of HL1 and Co(III) and Fe(III) complexes of HL, have been prepared and characterized by elemental analyses, molar conductivities, magnetic susceptibilities and spectroscopic studies. All the bis-chelate complexes have a distorted octahedral arrangement with an N4S2 chromophore around the central metal ion. Each ligand molecule binds the metal ion using the pyrimidyl and azomethine nitrogen and thiolato sulfur atoms (except in the nickel complex, one ligand molecule uses the thione sulfur in lieu of thiolato sulfur atom). In the Ni(II) complex, one of the ligand molecules behaves as a neutral tridentate and the other molecule functions as a uninegative tridentate, whereas in the Co(III) and Fe(III) complexes, the ligand molecules behave as monoanionic tridentate. All the complexes were analyzed by single crystal X-ray diffraction and significant differences concerning the distortion from an octahedral geometry of the coordination environment were observed. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.01.006

文献信息

• Syntheses, characterization and X-ray crystal structures of Co(III) and Mn(II) complexes of pyrimidine derived Schiff base ligands
  作者：Somnath Roy、Tarak Nath Mandal、Anil Kumar Barik、Samik Gupta、Ray J. Butcher、Munirathinam Nethaji、Susanta Kumar Kar

  DOI：10.1016/j.poly.2007.10.012

  日期：2008.2

  Two pyrimidine based NNS tridentate Schiff base ligands S-methyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate [HL1] and S-benzyl-3-((2-S-methyl-6-methyl-4-pyrimidyl)methyl)dithiocarbazate [HL2] have been synthesised by 1:1 condensation of 2-S-methylmercapto-6-methylpyrimidine-4-carbaldehyde and S-methyl/S-benzyl dithiocarbazate. One Co(III) and one Mn(II) complex of HL1 and one Mn(II) complex of HL2 have been prepared and characterized by elemental analyses, molar conductivities, magnetic susceptibilities and spectroscopic studies. All the bis-chelate complexes have a distorted octahedral arrangement with an N4S2 chromophore around the central metal ion. Each ligand molecule binds the metal ion using pyrimidyl nitrogen, azomethine nitrogen and the thiolato sulfur atoms. In the free ligand moieties, the pyrimidine nitrogen atoms, azomethine nitrogen atoms and thione sulfur atoms are in EEE orientation to each other. During chelation, all the donor sites of the ligands are reoriented to ZEZ configuration in order to facilitate the chelation process. In all the complexes, the respective ligand molecule functions as the monoanionic tridentate one. All complexes were analyzed by single crystal X-ray diffraction and significant differences concerning the distortion from octahedral geometry of the coordination environment were observed. (c) 2007 Elsevier Ltd. All rights reserved.