S-ethyl-N-allyl-N',N'-dibenzylisothiourea hydrochloride | 1138339-54-4

• 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: S-ethyl-N-allyl-N',N'-dibenzylisothiourea hydrochloride
• 英文别名: 3-allyl-1,1-dibenzyl-2-ethyl-isothiourea hydrochloride；ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
• CAS: 1138339-54-4
• 化学式: C₂₀H₂₄N₂S*ClH
• 分子量: 360.951
• InChiKey: RRENEPTYUWCWBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  24
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  40.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  S-ethyl-N-allyl-N',N'-dibenzylisothiourea 在 盐酸 作用下， 以 异丙醇 为溶剂， 反应 8.0h， 以1.2 g的产率得到S-ethyl-N-allyl-N',N'-dibenzylisothiourea hydrochloride
  参考文献：
  名称：

  Novel Isothiourea Derivatives as Potent Neuroprotectors and Cognition Enhancers: Synthesis, Biological and Physicochemical Properties

  摘要：

  Various salts of 3-allyl-1,1-dibenzyl-2-ethyl-isothiourea, 1 (hydrochloride), 2 (hydrobromide), and 3 (hydroiodide), were synthesized. Ca-blocking properties of these salts were studied. Comparative analysis of the potentiating effects of 3 and cyclothiazide (CT) on transmembrane currents caused by kainic acid (KA) and glutamate in Purkinje neurons was per-formed. Analysis of the effects of I on N-methyl-D-aspartate (NMDA) receptors was performed on primary culture of heterogeneous neurons of rat cerebral cortex. Single crystals were grown and X-ray diffraction experiments solving the crystal structures of 1-3 were carried out. Analysis of conformations of the molecules in the crystal lattices was performed. The temperature dependencies of the solubility of 1-3 in water and n-octanol were obtained, and the thermodynamic parameters of solubility process were calculated. The effect of halogen atoms on the solubility was analyzed. The partitioning processes in the water-octanol system were studied at 25 degrees C. Chemical stability of tested salts in pH 7.4 phosphate buffer was determined at 25 degrees C.

  DOI：

  10.1021/jm8012882