chloropalladium(1+);N,N-diethyl-N'-[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamimidothioate | 1412499-76-3

• 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: chloropalladium(1+);N,N-diethyl-N'-[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamimidothioate
• CAS: 1412499-76-3
• 化学式: C₁₈H₂₁ClN₄PdS
• 分子量: 467.331
• InChiKey: QJFJXDIUKUIXGX-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.96
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  41.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N,N-[(diethylamino)(thiocarbonyl)]benzimidoyl chloride 在 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 3.08h， 生成 chloropalladium(1+);N,N-diethyl-N'-[C-phenyl-N-(pyridin-2-ylmethyl)carbonimidoyl]carbamimidothioate
  参考文献：
  名称：

  Ni(II), Pd(II) and Cu(II) complexes with N-(dialkylthiocarbamoyl)-N′-picolylbenzamidines: Structure and activity against human MCF-7 breast cancer cells

  摘要：

  N-(Dialkylthiocarbamoyl)-N'-picolylbenzamidines (HLEt and HLMorph) react with NiCl2, CuCl2 and [PdCl2(MeCN)(2)] with the formation of complexes of the general composition [M(L-R)Cl] (M = Ni (1), Pd (2)) and the dimeric complexes [{Cu(L-R)Cl}(2)] (3). The molecular structures of complexes 1 and 2 exhibit a square-planar coordination sphere, in which the organic ligands coordinate in a S,N,N coordination mode. The two subunits of 3, the arrangement of each is similar to those of 1 and 2, are connected via two weak Cu-Cl' bonds. The copper complexes [(Cu(L-R)Cl)(2)] (3) are slowly oxidized under aerobic conditions to give [{Cu(*L-R)Cl)(2)] complexes (4), where H*L-R = N-(dialkylthiocarbamoyl)-N'-picolinoyl-benzamidines. Complexes 1 and 2 show a very weak reduction of the growth of human MCF-7 breast cancer cells. Complexes 4, however, possess a remarkable cytotoxicity with IC50 values within the range 0.40-1.05 mu M. Compounds 3 are likely converted to 4 under the conditions of the cytotoxicity assay, and consequently exhibit IC50 values very similar to those found for 4. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.088

文献信息

• Ni(II), Pd(II) and Cu(II) complexes with N-(dialkylthiocarbamoyl)-N′-picolylbenzamidines: Structure and activity against human MCF-7 breast cancer cells
  作者：Hung Huy Nguyen、Canh Dinh Le、Chien Thang Pham、Thi Nguyet Trieu、Adelheid Hagenbach、Ulrich Abram

  DOI：10.1016/j.poly.2012.08.088

  日期：2012.11

  N-(Dialkylthiocarbamoyl)-N'-picolylbenzamidines (HLEt and HLMorph) react with NiCl2, CuCl2 and [PdCl2(MeCN)(2)] with the formation of complexes of the general composition [M(L-R)Cl] (M = Ni (1), Pd (2)) and the dimeric complexes [Cu(L-R)Cl}(2)] (3). The molecular structures of complexes 1 and 2 exhibit a square-planar coordination sphere, in which the organic ligands coordinate in a S,N,N coordination mode. The two subunits of 3, the arrangement of each is similar to those of 1 and 2, are connected via two weak Cu-Cl' bonds. The copper complexes [(Cu(L-R)Cl)(2)] (3) are slowly oxidized under aerobic conditions to give [Cu(*L-R)Cl)(2)] complexes (4), where H*L-R = N-(dialkylthiocarbamoyl)-N'-picolinoyl-benzamidines. Complexes 1 and 2 show a very weak reduction of the growth of human MCF-7 breast cancer cells. Complexes 4, however, possess a remarkable cytotoxicity with IC50 values within the range 0.40-1.05 mu M. Compounds 3 are likely converted to 4 under the conditions of the cytotoxicity assay, and consequently exhibit IC50 values very similar to those found for 4. (C) 2012 Elsevier Ltd. All rights reserved.