trans-N-prop-1-enylbenzocarbothioamide

• 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: trans-N-prop-1-enylbenzocarbothioamide
• 英文别名: N-[(E)-prop-1-enyl]benzenecarbothioamide
• 化学式: C₁₀H₁₁NS
• 分子量: 177.27
• InChiKey: BPVJIVWXYIYWEW-KRXBUXKQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  44.1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N-allylbenzothioamide 在 氢氧化钾 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 4.0h， 以57%的产率得到trans-N-prop-1-enylbenzocarbothioamide
  参考文献：
  名称：

  摘要：

  A prototropic rearrangement of N-prop-2-enylbenzocarbothioamide afforded two stereoisomeric N-prop-1-enylbenzocarbothioamides (IIa, b) isolated as individual compounds. The stereoisomerism is due to hindered rotation around thioamide bond C(S)-N and also to pi-diastereoisomerism. The configuration of the isolated isomers was investigated by IR spectroscopy, AM1 and PM3 methods. In the molecules occurs the p,pi-conjugation with participation of nitrogen atom and multiple bonds resulting in formation of a united delocalized MO in the planar fragment C(S)-NC=C.

  DOI：

  10.1023/a:1013917916978

文献信息

• COMPOUNDS AND COMPOSITIONS FOR TREATING CHEMICAL WARFARE AGENT-INDUCED INJURIES
  申请人：HYDRA BIOSCIENCES, INC

  公开号：US20130303521A1

  公开（公告）日：2013-11-14

  Compounds and compositions for treating injuries caused by exposure to chemical warfare agents are described herein.

  本文描述了用于治疗因暴露于化学战剂而引起的损伤的化合物和组合物。
• ——
  作者：G. I. Sarapulova、G. K. Balakhchi、L. L. Dmitrieva、N. A. Nedolya

  DOI：10.1023/a:1013917916978

  日期：——

  A prototropic rearrangement of N-prop-2-enylbenzocarbothioamide afforded two stereoisomeric N-prop-1-enylbenzocarbothioamides (IIa, b) isolated as individual compounds. The stereoisomerism is due to hindered rotation around thioamide bond C(S)-N and also to pi-diastereoisomerism. The configuration of the isolated isomers was investigated by IR spectroscopy, AM1 and PM3 methods. In the molecules occurs the p,pi-conjugation with participation of nitrogen atom and multiple bonds resulting in formation of a united delocalized MO in the planar fragment C(S)-NC=C.