(Butyl-methyl-thiocarbamoylsulfanyl)-acetic acid | 6499-10-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (Butyl-methyl-thiocarbamoylsulfanyl)-acetic acid
• 英文别名: 2-[butyl(methyl)carbamothioyl]sulfanylacetic acid
• CAS: 6499-10-1
• 化学式: C₈H₁₅NO₂S₂
• 分子量: 221.345
• InChiKey: QTJGFBQXTAJARQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  97.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (Butyl-methyl-thiocarbamoylsulfanyl)-acetic acid 在 一水合肼 作用下， 生成 3-Amino-1-butyl-1-methylthiourea
  参考文献：
  名称：

  Synthesis, Characterization and Biological Evaluation of Novel 1-N-Substituted Thiocarbomoyl-3-ferrocenyl-2-pyrazoline Derivatives

  摘要：

  合成了一些新颖的1-N-取代硫代碳酰基-3-二茂铁基-2-吡唑啉衍生物，并评估了它们对Entamoeba histolytica的HM1:IMSS株的体外抗阿米巴活动。结果显示，多数化合物表现出比参考药物甲硝唑（IC50 = 1.78 μM）更有前景的活性（IC50值范围为0.050-1.683 μM）。进一步筛选活性化合物对人类胚胎肾-293（HEK-293）正常细胞系的细胞毒性，以确保其毒性效应，结果显示活性化合物在2.5-50 μM浓度范围内48小时和2.5-25 μM浓度范围内72小时内的毒性最小。在100 μM浓度下48小时和50 μM浓度下72小时，只有四种化合物2c、2h、2k和2l显示出最大的存活率和最小的细胞毒性，结论是所有筛选的化合物在2.5-50和2.5-25 μM浓度范围内对人类胚胎肾-293（HEK-293）正常细胞系的细胞毒性最小。

  DOI：

  10.14233/ajchem.2016.19851
• 作为产物：
  描述：

  二硫化碳 、 甲基丁胺 、 sodium monochloroacetic acid 在 氢氧化钾 作用下， 以 乙醇 、 水 为溶剂， 生成 (Butyl-methyl-thiocarbamoylsulfanyl)-acetic acid
  参考文献：
  名称：

  Synthesis and antiamoebic activity of 3,7-dimethyl-pyrazolo[3,4-e][1,2,4] triazin-4-yl thiosemicarbazide derivatives

  摘要：

  A series of 3,7-dimethyl-pyrazolo[3,4-e] [ 1,2,4]triazin-4-yl thiosemicarbazide derivatives 3-22 were prepared and evaluated in vitro against HMI:IMSS strain of Entamoeba histolytica, to identify the compounds for antiamoebic activity. They exhibited antiamoebic activity in the range (IC50 = 0.81-7.31 mu M). The results were compared to the activity of known drug metronidazole. It is inferred from the in vitro studies that the compounds 10, 11. 17 and 18 were found to be significantly better inhibitors of E. histolytica since IC50 values in the mu M range elicited by these compounds are much lower than metronidazole. Besides, compounds 11 and 17 have shown the most promising antiamoebic activity (IC50 = 0.81 mu M of 11, IC50 = 0.84 mu M of 17 versus IC50 = 1.81 mu M of metronidazole). The study suggests the possibility of developing triazine analogues as potential drug candidates for antiamoebic activity. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ejps.2005.02.014