1-phenyl-butane-1,3-dione mono-S-methylisothiosemicarbazone | 507453-71-6

• 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: 1-phenyl-butane-1,3-dione mono-S-methylisothiosemicarbazone
• 英文别名: methyl N'-[(4-oxo-4-phenylbut-2-en-2-yl)amino]carbamimidothioate
• CAS: 507453-71-6；452921-31-2
• 化学式: C₁₂H₁₅N₃OS
• 分子量: 249.337
• InChiKey: YBYOBMYXNWIJEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  92.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-氨基-3-戊烯-2-酮 、 1-phenyl-butane-1,3-dione mono-S-methylisothiosemicarbazone 、 nickel(II) acetate tetrahydrate 在 triethyl amine 作用下， 以 甲醇 为溶剂， 以67.2%的产率得到[10-amino-3,8-dimethyl-1-phenyl-6-thiomethyl-4,5,7-triazaundeca-1,3,5,7,9-pentaen-1-onato(2-)]nickel(II)
  参考文献：
  名称：

  Ni(II) complexes with [N3O] Schiff base ligands bearing S-methylisothiosemicarbazide unit: design, synthesis and structure

  摘要：

  Synthesis, structure and physico-chemical investigation of four new nickel(II) complexes with [N3O] chelate tetradentate ligands are described. They were obtained by template condensation of mono-S-methylisothiosernicarbazone of acetylacetone or 1-phenyl-butane-1,3-dione with bifunctional carbonyl compounds such as anthranil aldehyde or 4-amino-3-penten-2-one. Square-planar complexes were obtained as only products with good yield and were fully characterised by El MS, NNIR (H-1, C-13) spectroscopy, elemental analysis, and, in the case of three complexes, by X-ray investigation. A Cambridge Structural Database surveys on related square-planar Ni(II) complexes was also included, showing a small but significant correlation between Ni-O distances and O-Ni-N angles. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)00910-6