3-acetylpyridine N(4)-methylthiosemicarbazone

• 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: 3-acetylpyridine N(4)-methylthiosemicarbazone
• 英文别名: 1-methyl-3-[(E)-1-pyridin-3-ylethylideneamino]thiourea
• 化学式: C₉H₁₂N₄S
• 分子量: 208.287
• InChiKey: VGFWYUISGSUWAS-KPKJPENVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  81.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-乙酰基吡啶 、 4-甲基氨基硫脲 以 乙醇 为溶剂， 生成 3-acetylpyridine N(4)-methylthiosemicarbazone
  参考文献：
  名称：

  Crystal structures and IR, NMR and UV spectra of 3-formyl- and 3-acetylpyridine N (4)-methylthiosemicarbazones

  摘要：

  3-Formyl- and 3-acetylpyridine N(4)-methylthiosemicarbazone, H3Fo4M and H3Ac4M, respectively, have been prepared, their. structures solved and IR, NMR :md UV spectra recorded. Intramolecular and intermolecular hydrogen bonding are both present, but the mode of the intermolecular interaction is different in the two compounds. Further, there is a significant difference in their angles between the mean planes of the pyridine ring and thiosemicarbazone moiety. The H-1 NMR spectral studies show significant differences between the two. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(00)00550-0