PhCOEtNCSNEt2 | 90473-84-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: PhCOEtNCSNEt2
• 英文别名: Ethyl N-(diethylcarbamothioyl)benzenecarboximidate
• CAS: 90473-84-0
• 化学式: C₁₄H₂₀N₂OS
• 分子量: 264.392
• InChiKey: BTQZEVDLCPIOER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  56.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  bis(N',N'-diethyl-N-benzoylthioureato)nickel(II) 在 氯化亚砜 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 PhCOEtNCSNEt2
  参考文献：
  名称：

  Structure and solid–liquid phase transition thermodynamics of N-(diethylaminothiocarbonyl)benzimido derivatives

  摘要：

  A set of three N-(diethylaminothiocarbonyl)benzimido derivatives was structurally characterized by solid state single crystal X-ray diffractometry. The temperature, standard molar enthalpies, and entropies of fusion were measured and derived using differential scanning calorimetry, including two more derivatives, whose structures have been published before. The compounds were further analysed by solid state FIR spectroscopy and the experimental FTIR spectra were compared with the calculated gas phase spectra at the B3LYP/6-311+G(d) level of theory. The structural results for the set were further used in the interpretation of thermophysical phase transition properties of the title compounds. A detailed molecular picture of N-(diethylaminothiocarbonyl)benzimido derivatives was obtained from Natural Bond Order (NBO) analysis. The combination of the applied methods reveals a deeper insight into the structures of this type of compound. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.08.014

文献信息

• Structure and solid–liquid phase transition thermodynamics of N-(diethylaminothiocarbonyl)benzimido derivatives
  作者：Bernd Schröder、Ligia R. Gomes、John Nicolson Low、Luís M.N.B.F. Santos、Ana S.M.C. Rodrigues

  DOI：10.1016/j.molstruc.2011.08.014

  日期：2011.10

  A set of three N-(diethylaminothiocarbonyl)benzimido derivatives was structurally characterized by solid state single crystal X-ray diffractometry. The temperature, standard molar enthalpies, and entropies of fusion were measured and derived using differential scanning calorimetry, including two more derivatives, whose structures have been published before. The compounds were further analysed by solid state FIR spectroscopy and the experimental FTIR spectra were compared with the calculated gas phase spectra at the B3LYP/6-311+G(d) level of theory. The structural results for the set were further used in the interpretation of thermophysical phase transition properties of the title compounds. A detailed molecular picture of N-(diethylaminothiocarbonyl)benzimido derivatives was obtained from Natural Bond Order (NBO) analysis. The combination of the applied methods reveals a deeper insight into the structures of this type of compound. (C) 2011 Elsevier B.V. All rights reserved.