2-acetylpyridine S-methylisothiosemicarbazone | 220065-93-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-acetylpyridine S-methylisothiosemicarbazone
• 英文别名: methyl N'-(1-pyridin-2-ylethylideneamino)carbamimidothioate
• CAS: 220065-93-0
• 化学式: C₉H₁₂N₄S
• 分子量: 208.287
• InChiKey: GYBIBDZKSIHEPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  88.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-acetylpyridine S-methylisothiosemicarbazone 、 cobalt(II) thiocyanate 以 甲醇 为溶剂， 反应 24.0h， 以23%的产率得到
  参考文献：
  名称：

  Transition metal complexes with thiosemicarbazide-based ligands: Part 59. Synthesis, structures and electrochemical properties of cobalt(III) complexes with 2-acetylpyridine S-methylisothiosemicarbazone

  摘要：

  The paper is concerned with the crystal structure and electrochemical characteristics of the cobalt(III) complexes with 2-acetylpyridine S-methylisothiosemicarbazone (HL), of the coordination formulas [CoL2]NO3 center dot MeOH (1), [CoL2]Br center dot MeOH (2), [COL2]HSO4 center dot MeOH (3), [CoL2](2)[Co-II(NCS)(4)] (4), [Co(HL) (L)]l(2)center dot 2 MeOH (5), and [Co(HL)(L)][(CoCl)-Cl-II](4)center dot MeOH (6), as well as of the structure of HL In all the complexes. Co(III) is situated in a slightly deformed octahedral environment formed by six nitrogen atoms of the two HL molecules in the meridional positions. The ligands coordinate with Co(III) in a usual way, i.e. via the pyridine, azomethine, and isothioamide nitrogen atoms, each forming two five-membered metallocycles. Electrochemical studies of the ligand and the complexes in DMF show that the electrode processes are accompanied by chemical reactions and the corresponding mechanism was proposed. The obtained complexes were also characterized by elemental analysis, conductometric measurements and UV-Vis and IR spectroscopy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.011
• 作为产物：
  描述：

  2-乙酰基吡啶 、 S-甲基异硫氨基脲盐酸盐 在 sodium carbonate decahydrate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以74%的产率得到2-acetylpyridine S-methylisothiosemicarbazone
  参考文献：
  名称：

  Transition metal complexes with thiosemicarbazide-based ligands: Part 59. Synthesis, structures and electrochemical properties of cobalt(III) complexes with 2-acetylpyridine S-methylisothiosemicarbazone

  摘要：

  The paper is concerned with the crystal structure and electrochemical characteristics of the cobalt(III) complexes with 2-acetylpyridine S-methylisothiosemicarbazone (HL), of the coordination formulas [CoL2]NO3 center dot MeOH (1), [CoL2]Br center dot MeOH (2), [COL2]HSO4 center dot MeOH (3), [CoL2](2)[Co-II(NCS)(4)] (4), [Co(HL) (L)]l(2)center dot 2 MeOH (5), and [Co(HL)(L)][(CoCl)-Cl-II](4)center dot MeOH (6), as well as of the structure of HL In all the complexes. Co(III) is situated in a slightly deformed octahedral environment formed by six nitrogen atoms of the two HL molecules in the meridional positions. The ligands coordinate with Co(III) in a usual way, i.e. via the pyridine, azomethine, and isothioamide nitrogen atoms, each forming two five-membered metallocycles. Electrochemical studies of the ligand and the complexes in DMF show that the electrode processes are accompanied by chemical reactions and the corresponding mechanism was proposed. The obtained complexes were also characterized by elemental analysis, conductometric measurements and UV-Vis and IR spectroscopy. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.011