trans,trans-2-cyano-5-(4-methoxyphenyl)penta-2,4-dienothioamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: trans,trans-2-cyano-5-(4-methoxyphenyl)penta-2,4-dienothioamide
• 英文别名: 5-(4-Methoxyphenyl)-2-cyano-2,4-pentadienethioamide；(2E,4E)-2-cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
• 化学式: C₁₃H₁₂N₂OS
• 分子量: 244.317
• InChiKey: KIRCJLMBMDDROL-TTWWKFCBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  91.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-甲氧基肉桂醛 、 硫代乙酰胺 在 吗啉 作用下， 以 乙醇 为溶剂， 以76%的产率得到trans,trans-2-cyano-5-(4-methoxyphenyl)penta-2,4-dienothioamide
  参考文献：
  名称：

  trans,trans-2-Cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide

  摘要：

  The title compound, C13H12N2OS, was prepared by condensation of 4-methoxycinnamaldehyde and thioacetamide in ethanol at room temperature. Its investigation was undertaken as part of our search for new non-linear optical compounds. The pi-conjugated title molecule is almost planar, the dihedral angle between the central planar 2-cyano-5- (4-methoxyphenyl)penta-2,4-diene fragment and the thioacetamide group being 9.2 (6)degrees. Molecules are linked by N-H ... N and N-H ... O hydrogen bonds forming a two-dimensional motif.

  DOI：

  10.1107/s0108270199012998

文献信息

• <i>trans</i>,<i>trans</i>-2-Cyano-5-(4-methoxyphenyl)penta-2,4-dienethioamide
  作者：Vladimir N. Nesterov、Mikhail Yu. Antipin、Tatiana V. Timofeeva、Ronald D. Clark

  DOI：10.1107/s0108270199012998

  日期：2000.1.15

  The title compound, C13H12N2OS, was prepared by condensation of 4-methoxycinnamaldehyde and thioacetamide in ethanol at room temperature. Its investigation was undertaken as part of our search for new non-linear optical compounds. The pi-conjugated title molecule is almost planar, the dihedral angle between the central planar 2-cyano-5- (4-methoxyphenyl)penta-2,4-diene fragment and the thioacetamide group being 9.2 (6)degrees. Molecules are linked by N-H ... N and N-H ... O hydrogen bonds forming a two-dimensional motif.