5-benzoyl-4-phenyl-1H-pyrimidine-2(H)-thione | 132131-83-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-benzoyl-4-phenyl-1H-pyrimidine-2(H)-thione
• 英文别名: phenyl-(6-phenyl-2-sulfanylidene-1H-pyrimidin-5-yl)methanone
• CAS: 132131-83-0
• 化学式: C₁₇H₁₂N₂OS
• 分子量: 292.361
• InChiKey: FGQGQJZQWUBUPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.66
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  42.85
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  碘甲烷 、 5-benzoyl-4-phenyl-1H-pyrimidine-2(H)-thione 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以78%的产率得到5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine
  参考文献：
  名称：

  Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

  摘要：

  In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, H-1 NMR, C-13 NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.05.050
• 作为产物：
  描述：

  5-benzoyl-1-(phenylmethyleneamino)-4-phenyl-1H-pyrimidine-2-thione 反应 0.5h， 以15%的产率得到5-benzoyl-4-phenyl-1H-pyrimidine-2(H)-thione
  参考文献：
  名称：

  Reactions of cyclic oxalyl compounds, Part 30: Some reactions with N-amino-pyrimidine derivatives

  摘要：

  DOI：

  10.1007/bf00809772

文献信息

• ALTURAL, BEHZAT;KOLLENZ, GERT, MONATSH. CHEM., 121,(1990) N-9, C. 677-682
  作者：ALTURAL, BEHZAT、KOLLENZ, GERT

  DOI：——

  日期：——