N-(benzylcarbamothioyl)but-2-enamide | 115983-16-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: N-(benzylcarbamothioyl)but-2-enamide
• CAS: 115983-16-9
• 化学式: C₁₂H₁₄N₂OS
• 分子量: 234.322
• InChiKey: CPHRFTITTPVLJU-UHFFFAOYSA-N

物化性质

• 熔点：
  92 °C(Solv: methanol (67-56-1))
• 密度：
  1.162±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  73.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 N-(benzylcarbamothioyl)but-2-enamide 以 乙醇 为溶剂， 以41%的产率得到
  参考文献：
  名称：

  Preparation and characterization of the complexes Cu(PTU)2Cl, Cu(ETU)2Cl and Cu(BTU)2Cl (PTU: R=phenyl, ETU: R=ethyl, BTU: R=benzyl in CH3CH=CHCONHCSNHR); crystal structure of the Cu(PTU)2Cl complex

  摘要：

  The complexes Cu(PTU)2Cl, Cu(ETU)2Cl and Cu(BTU)2Cl (PTU: R = phenyl, ETU: R = ethyl, BTU: R = benzyl in CH3CHCHCONHCSNHR) were prepared by the reaction of CuCl2 with the corresponding derivates of 2-propenoyl thiourea. The complexes were investigated by the methods of CHN analysis, infrared spectroscopy, H-1 and C-13 NMR spectroscopy. The crystal structure of Cu(PTU)2Cl was determined by X-ray analysis: triclinic space group P1BAR, a = 15.538(1), b = 14.296(2), c = 12.016(2) angstrom, alpha = 102.72(1), beta = 105.95(1), gamma = 94.31(1)degrees, D(m) = 1.44(1), D(c) = 1.44 g cm-3, Z = 4, R = 0.066. The unit cell of Cu(PTU)2Cl contains two centrosymmetrical dimer molecules of the complex (denoted as A and B) with a different coordination sphere of the Cu(I) atoms. In molecule A two atoms of Cu(I) with coordination number 4 are bridged through chloride bridges (Cu-Cl 2.318(2) and Cu-Cl' 2.762(2) angstrom) and two molecules of PTU are terminally coordinated through the S atoms. In molecule B the bridges are formed by the atoms of S of one PTU molecule (Cu-S 2.235(2) and Cu-S' 2.904(2) angstrom). The other PTU molecule as well as the Cl- anion are terminally bonded. The results of infrared and NMR spectroscopy indicate that the complexes containing ETU or BTU exhibit analogous structure.

  DOI：

  10.1016/s0020-1693(00)85264-0