6,6-dimethyl-4-(4-chlorophenylamino)-5,6-dihydropyridine-2(1H)-thione | 58913-52-3

• 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: 6,6-dimethyl-4-(4-chlorophenylamino)-5,6-dihydropyridine-2(1H)-thione
• 英文别名: 4-(4-chloro-anilino)-6,6-dimethyl-5,6-dihydro-1H-pyridine-2-thione；4-(4-chloroanilino)-2,2-dimethyl-1,3-dihydropyridine-6-thione
• CAS: 58913-52-3
• 化学式: C₁₃H₁₅ClN₂S
• 分子量: 266.794
• InChiKey: DHKQVVCOMGYJIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  56.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  6,6-dimethyl-4-(4-chlorophenylamino)-5,6-dihydropyridine-2(1H)-thione 在 碘甲烷 作用下， 以 氯仿 、 乙醇 为溶剂， 以69%的产率得到N-(4-chlorophenyl)-2,2-dimethyl-1,2,3,4-tetrahydropyridin-4-iminium iodide
  参考文献：
  名称：

  Synthesis of new tetrahydropyridinylidene ammonium salts and their antiprotozoal potency

  摘要：

  Several new tetrahydropyridinylidene ammonium salts were prepared by selective reduction. They were characterized using UV-Vis spectroscopy, FT-IR spectroscopy, and HRMS. Their structure was established by NMR spectroscopy and a single X-ray structure analysis. One compound shows a distinct antiplasmodial potency (IC50 = 0.34 mu Ie) against the multiresistant K-1-strain of Plasmodium falciparum and low cytotoxicity (IC50 = 199.8 mu Ie) against L-6 cells (rat skeletal myoblasts).

  DOI：

  10.1007/s00706-015-1503-y
• 作为产物：
  描述：

  对氯苯胺 、 6,6-dimethyl-2-thioxo-4-piperidone 在 溶剂黄146 作用下， 以 苯 为溶剂， 反应 4.0h， 生成 6,6-dimethyl-4-(4-chlorophenylamino)-5,6-dihydropyridine-2(1H)-thione
  参考文献：
  名称：

  Synthesis of new tetrahydropyridinylidene ammonium salts and their antiprotozoal potency

  摘要：

  Several new tetrahydropyridinylidene ammonium salts were prepared by selective reduction. They were characterized using UV-Vis spectroscopy, FT-IR spectroscopy, and HRMS. Their structure was established by NMR spectroscopy and a single X-ray structure analysis. One compound shows a distinct antiplasmodial potency (IC50 = 0.34 mu Ie) against the multiresistant K-1-strain of Plasmodium falciparum and low cytotoxicity (IC50 = 199.8 mu Ie) against L-6 cells (rat skeletal myoblasts).

  DOI：

  10.1007/s00706-015-1503-y