N-[[2-(azepane-1-carbothioyl)hydrazinyl]-phenylmethylidene]morpholine-4-carbothioamide | 1189360-10-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: N-[[2-(azepane-1-carbothioyl)hydrazinyl]-phenylmethylidene]morpholine-4-carbothioamide
• CAS: 1189360-10-8
• 化学式: C₁₉H₂₇N₅OS₂
• 分子量: 405.588
• InChiKey: CCAAVZDTYUQOFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tri-n-butylammonium monophosphate 、 N-[[2-(azepane-1-carbothioyl)hydrazinyl]-phenylmethylidene]morpholine-4-carbothioamide 以 甲醇 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Synthesis, Structural Characterization, and Biological Evaluation of Oxorhenium(V) Complexes with a Novel Type of Thiosemicarbazones Derived from N-[N′,N′-Dialkylamino(thiocarbonyl)]benzimidoyl Chlorides

  摘要：

  Reactions of N-[N',N'-diethylamino(thiocarbonyl)]benzimidoyl chloride with 4,4-dialkylthiosemicarbazides give a novel class of thiosemicarbazides/thiosemicarbazones, H2L, which causes a remarkable reduction of cell growth in in vitro experiments. These strong antiproliferative effects are also observed for oxorhenium(V) complexes of the general composition [ReOCl(L)], which are formed by reactions of the potentially tridentate ligands with (NBu4)[ReOCl4]. A systematic substitution of the alkyl groups in the thiosemicarbazone building blocks of the ligands do not significantly influence the biological activity of the metal complexes, while the replacement of the chloro ligand by a PPh3 ligand (by the replacement of the oxo unit by a nitrido ligand) completely terminated the cytotoxicity of the metal complexes.

  DOI：

  10.1021/ic901160v