1-[5-(carbamoylmethylthio)pentyl]-3,5-dimethylisocyanurate | 1315514-85-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 1-[5-(carbamoylmethylthio)pentyl]-3,5-dimethylisocyanurate
• 英文别名: 2-[5-(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)pentylsulfanyl]acetamide
• CAS: 1315514-85-2
• 化学式: C₁₂H₂₀N₄O₄S
• 分子量: 316.381
• InChiKey: STFRZJQHXUZPAX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  129
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[5-(carbamoylmethylthio)pentyl]-3,5-dimethylisocyanurate 在 硫酸锰水合物 、 双氧水 作用下， 以 乙腈 为溶剂， 反应 1.0h， 以78%的产率得到1-[5-(carbamoylmethylsulfinyl)pentyl]-3,5-dimethylisocyanurate
  参考文献：
  名称：

  Synthesis and antimycobacterial activity of novel 1,3-dimethylisocyanurate derivatives

  摘要：

  A series of novel 1,3-dimethylisocyanurates has been synthesized as potential inhibitors of beta-ketoacyl synthase in mycobacteria. Most of the 25 compounds described and tested for their activity against M. tuberculosis have a bacteriostatic effect, comparable and even higher that of first-line antituberculosis drugs. These compounds are nontoxic, species-specific, exhibiting no activity against other bacterial species. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.04.014
• 作为产物：
  描述：

  在 氨 作用下， 以 甲醇 为溶剂， 以67%的产率得到1-[5-(carbamoylmethylthio)pentyl]-3,5-dimethylisocyanurate
  参考文献：
  名称：

  Synthesis and antimycobacterial activity of novel 1,3-dimethylisocyanurate derivatives

  摘要：

  A series of novel 1,3-dimethylisocyanurates has been synthesized as potential inhibitors of beta-ketoacyl synthase in mycobacteria. Most of the 25 compounds described and tested for their activity against M. tuberculosis have a bacteriostatic effect, comparable and even higher that of first-line antituberculosis drugs. These compounds are nontoxic, species-specific, exhibiting no activity against other bacterial species. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.04.014