S-benzyl-β-N-(5-methylpyrazole-3-yl)methylenedithiocarbazate | 195535-26-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: S-benzyl-β-N-(5-methylpyrazole-3-yl)methylenedithiocarbazate
• 英文别名: S-benzyl β-N-(5-methylpyrazol-3-yl)methylenedithiocarbazate；benzyl N-[(5-methyl-1H-pyrazol-3-yl)methylideneamino]carbamodithioate
• CAS: 195535-26-3
• 化学式: C₁₃H₁₄N₄S₂
• 分子量: 290.413
• InChiKey: AOBHUXPIVCEKIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  S-benzyl-β-N-(5-methylpyrazole-3-yl)methylenedithiocarbazate 、 cobalt(II) bromide hexahydrate 、 水 以 乙醇 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  Synthesis and spectroscopic characterisation of cobalt(III) complexes with S-benzyl-β-N-(5-methylpyrazole-3-yl)methylenedithiocarbazate (H2L): X-ray structures of [Co(HL)2]NO3·EtOH (1) and [Co(HL)(L)]·H2O (2)

  摘要：

  Two new cobalt(III) complexes with S-benzyl-beta-N-(5-methylpyrazole-3-yl)methylenedithiocarbazate (H2L), [Co(HL)(2)]NO3. EtOH (1) and [Co(HL)(L)].H2O (2), have been synthesised and characterised using single-crystal X-ray diffraction and spectroscopic (electronic, IR and NMR) techniques. The structure of 1 consists of [Co(HL)(2)](+) cation and NO3- anion linked by an ethanol solvent molecule, that of 2 consists of neutral monomeric species [Co(HL)(L)] with one mole water of crystallisation where the two ligand molecules are uniquely non-equivalent. In both the complexes the coordination geometry about cobalt is distorted octahedral and the two ligands are in the mer configuration (S and tertiary N atom cis to each other and the iminic N atoms trans). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(01)00933-0