benzoylcarvacryl thiourea | 1384865-71-7

• 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: benzoylcarvacryl thiourea
• 英文别名: N-[(4-hydroxy-5-methyl-2-propan-2-ylphenyl)carbamothioyl]benzamide
• CAS: 1384865-71-7
• 化学式: C₁₈H₂₀N₂O₂S
• 分子量: 328.435
• InChiKey: HWWXALNOZWSTSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  93.4
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  苯甲酰氯 、 硫氰酸铵 、 4-氨基-5-异丙基-2-甲基苯酚 以 丙酮 为溶剂， 生成 benzoylcarvacryl thiourea
  参考文献：
  名称：

  Tracing a Common “Origin” of Phase Transformation, Polymorphism, Disorder, Isosterism, and Isostructuralism in Fluorobenzoylcarvacryl Thiourea

  摘要：

  The terms phase transformation, polymorphism, disorder, isosterism, and isostructuralism are often the keywords used in the design and engineering of molecular crystals. Three benzoylcarvacryl thiourea derivatives with [-NH-C(S)-NH-C(O)-] cores generate molecular crystals, which provide the basis for exploring a common link between the structures related by aforementioned terms. The apparent "origin" of all these structural modifications has been traced to the formation of a planar molecular dimeric chain built with homomeric R-2(2)(12) and R-2(2)(8) synthons occurring in tandem, one formed with N-H center dot center dot center dot O and the other with N-H center dot center dot center dot S hydrogen bonds.

  DOI：

  10.1021/cg300699r