Ph3PAuSC(=NPh)N(CH2CH2)2O | 876289-17-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: Ph3PAuSC(=NPh)N(CH2CH2)2O
• CAS: 876289-17-7
• 化学式: C₂₉H₂₈AuN₂OPS
• 分子量: 680.56
• InChiKey: FVPQDGQRTQJAOP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  5.0
• 重原子数：
  35.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  24.83
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  N-phenyl-1-morpholinethiocarbamide 、 三苯基膦氯金 在 trimethylamine 作用下， 以 甲醇 、 水 为溶剂， 以87%的产率得到Ph3PAuSC(=NPh)N(CH2CH2)2O
  参考文献：
  名称：

  Synthesis, characterisation, supramolecular aggregation and biological activity of phosphine gold(I) complexes with monoanionic thiourea ligands

  摘要：

  A series of phosphine gold(I) complexes containing monoanionic thiourea ligands has been synthesised by reaction of the appropriate precursor chloro complex, Ph3PAuCl, Cy3PAuCl, dppf(AuCl)(2) [dppf = Fe(eta(5)-C5H4PPh2)(2)] or dppe(AuCI)2 (dppe = Ph2PCH2CH2PPh2) with the thiourea and Me3N base in methanol solution. The complexes have been fully characterised by elemental analysis, NMR spectrometry, electrospray mass spectrometry, and in several cases, by single-crystal X-ray diffraction studies. The crystallographic studies show that the ligands coordinate as a thiolate in each case with systematic variations in geometric parameters being readily ascribed to the influence of the N-bound substituents. In four of the structures, discernable supramolecular aggregation patterns are evident, leading to loosely associated dimers or chain motifs, the latter mediated by either An...S, N-H...N or C-H...O interactions. Cytotoxicity data, against the P388 leukemia cell line, and anti-microbial data are also reported. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.07.046