6-(4-Methylpiperazine-1-carbothioyl)sulfanylhexyl 4-methylpiperazine-1-carbodithioate | 357979-31-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 6-(4-Methylpiperazine-1-carbothioyl)sulfanylhexyl 4-methylpiperazine-1-carbodithioate
• CAS: 357979-31-8
• 化学式: C₁₈H₃₄N₄S₄
• 分子量: 434.759
• InChiKey: UYQIGFFAJUZHMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  128
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  溴甲苯 、 6-(4-Methylpiperazine-1-carbothioyl)sulfanylhexyl 4-methylpiperazine-1-carbodithioate 以 甲醇 为溶剂， 以87%的产率得到
  参考文献：
  名称：

  Synthesis and Biological Activities of Diquaternary Dipiperazinium Salts Containing Dithiocarboxyl Groups

  摘要：

  A series of diquaternary dipiperazinium salts containing dithiocarboxyl groups 6a-f and 9 were synthesized and evaluated for their analgesic and sedative activities. The result showed that the presence of two quaternary ammonium cations and the distance between them are very important for the activities of the salts. Compound 6b exhibited the best activities (at dose 2 mg/kg, analgesic, 57%; sedative, 59%) among compounds 6a-f. Compound 9 not only showed the most potent analgesic (85.4%, dose 1 mg/kg) and sedative (93.1%, dose 1 mg/kg) activities, but also exhibited anticancer activity against KB (68.7%, dose 10 muM).

  DOI：

  10.1002/1521-4184(200105)334:5<173::aid-ardp173>3.0.co;2-#
• 作为产物：
  描述：

  N-甲基哌嗪 、 二硫化碳 、 1,6-二溴己烷 在 potassium phosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以89%的产率得到6-(4-Methylpiperazine-1-carbothioyl)sulfanylhexyl 4-methylpiperazine-1-carbodithioate
  参考文献：
  名称：

  Synthesis and Biological Activities of Diquaternary Dipiperazinium Salts Containing Dithiocarboxyl Groups

  摘要：

  A series of diquaternary dipiperazinium salts containing dithiocarboxyl groups 6a-f and 9 were synthesized and evaluated for their analgesic and sedative activities. The result showed that the presence of two quaternary ammonium cations and the distance between them are very important for the activities of the salts. Compound 6b exhibited the best activities (at dose 2 mg/kg, analgesic, 57%; sedative, 59%) among compounds 6a-f. Compound 9 not only showed the most potent analgesic (85.4%, dose 1 mg/kg) and sedative (93.1%, dose 1 mg/kg) activities, but also exhibited anticancer activity against KB (68.7%, dose 10 muM).

  DOI：

  10.1002/1521-4184(200105)334:5<173::aid-ardp173>3.0.co;2-#

文献信息

• Fragmentation patterns of novel dithiocarbamate derivatives with pharmaceutical activity under electrospray ionization tandem mass spectrometry conditions
  作者：Xin Wang、Yaowu Sha、Zemei Ge、Wei Wang、Runtao Li

  DOI：10.1002/rcm.4847

  日期：2011.1.30

  derivatives with pharmaceutical activity were investigated by positive ion electrospray ionization mass spectrometry in conjunction with tandem mass spectrometry (ESI-MS(n)). In the gas phase, the dithiocarbamate protonated molecules containing the piperazinium moiety undergo losses of bromide to form the piperazinium cation by ionization, followed by subsequent losses of methyl bromide, ring opening and

  通过正离子电喷雾电离质谱结合串联质谱（ESI-MS（n）），研究了一系列具有药物活性的新型二硫代氨基甲酸酯衍生物的碎片模式。在气相中，含有哌嗪鎓部分的二硫代氨基甲酸酯化的质子化分子通过电离而损失溴化物以形成哌嗪鎓阳离子，随后损失甲基溴，开环和哌嗪鎓的重排。此外，二硫代氨基甲酸酯衍生物及其中间体均经历CS键的裂解以产生两个共同的碎片离子。对这些化合物观察到的不同片段化有助于它们的鉴定，并且在进一步研究其作为前药的代谢途径中可能有价值。