N,N'-ethane-1,2-bis(4-methoxyphenyl)carbothioamide | 727682-72-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N,N'-ethane-1,2-bis(4-methoxyphenyl)carbothioamide
• 英文别名: N,N'-ethane-1,2-diylbis(4-methoxybenzenecarbothioamide)；4-methoxy-N-[2-[(4-methoxybenzenecarbothioyl)amino]ethyl]benzenecarbothioamide
• CAS: 727682-72-6
• 化学式: C₁₈H₂₀N₂O₂S₂
• 分子量: 360.501
• InChiKey: BLBWIDVXWYDPKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  水 、 双(三苯基膦)硝酸铜(I) 、 N,N'-ethane-1,2-bis(4-methoxyphenyl)carbothioamide 以 甲醇 、 氯仿 为溶剂， 以53%的产率得到[Cu(N,N'-ethane-1,2-bis(4-methoxyphenyl)carbothioamide)(PPh3)2]NO3*0.5H2O
  参考文献：
  名称：

  Synthesis of a new N,N′-ethane-1,2-bis(4-methoxyphenyl)carbothioamide ligand and its Cu(I) and Ag(I) complexes

  摘要：

  [Cu(H2L)(PPh3)(2)]NO3 center dot 0.5H(2)O (2) and [Ag(H2L)(PPh3)(2)]NO3 center dot 0.5H(2)O (3) complexes of a new flexible thioamide ligand; N,N'-ethane-1,2-bis(4-methoxyphenyl)carbothioamide H2L (1) have been synthesized using PPh3 as a coligand. The synthesized compounds have been characterized with the help of elemental analyses, IR, H-1, C-13 and P-31 NMR spectroscopy. The ligand and its Cu(1) complex have been studied by single crystal X-ray crystallography. The ligand acts as a neutral S-donor and forms a nine-membered chelate ring in [Cu(H2L)(PPh3)(2)]NO3 center dot 0.5H(2)O. The molecular packing is stabilized by an anionic cavity formed by intermolecular hydrogen bonding between the basal plane of the complex molecule and the nitrate ions. The square shaped columnar channel has dimensions of 5.489(25) [N(11)-H(11A)center dot center dot center dot O(13)center dot center dot center dot H(21A)N(21)] x 3.693(7) [N(11)-C(11)-(C21)-N(21)] angstrom. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.09.035