2-[3-(benzylsulfanyl)propanoyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide

• 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: 2-[3-(benzylsulfanyl)propanoyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
• 英文别名: 1-(3-benzylsulfanylpropanoylamino)-3-prop-2-enylthiourea
• 化学式: C₁₄H₁₉N₃OS₂
• 分子量: 309.456
• InChiKey: PRVVZYXWUVKEEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-[3-(benzylsulfanyl)propanoyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide 在 potassium hydroxide 作用下， 以 水 为溶剂， 以86%的产率得到4-allyl-5-(2-benzylsulfanylethyl)-4H-1,2,4-triazole-3-thiol
  参考文献：
  名称：

  New DNA Methylation Inhibitors Based on 1,2,4-Triazole Thioether Derivatives

  摘要：

  New 4-substituted 4H-1,2,4-triazole-3-thiol derivatives were synthesized by introducing benzylsulfanylethyl groups in the 5-position of the heterocycle. Alkylation of the thiol group provides additional pharmacophore thioether, carboxamide, carboxyl, and hydroxyethyl fragments. Regardless of the nature of the substituents in the position 5 aminomethylation and cyanoethylation proceed at the N-2 atom. The synthesized compounds were studied for anti-tumor activity and the effect on the methylation level of tumor DNA.

  DOI：

  10.1134/s1070363218070071
• 作为产物：
  描述：

  3-benzylsulfanylpropionic acid hydrazide 、 天然芥菜籽油 以 乙醇 为溶剂， 生成 2-[3-(benzylsulfanyl)propanoyl]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
  参考文献：
  名称：

  New DNA Methylation Inhibitors Based on 1,2,4-Triazole Thioether Derivatives

  摘要：

  New 4-substituted 4H-1,2,4-triazole-3-thiol derivatives were synthesized by introducing benzylsulfanylethyl groups in the 5-position of the heterocycle. Alkylation of the thiol group provides additional pharmacophore thioether, carboxamide, carboxyl, and hydroxyethyl fragments. Regardless of the nature of the substituents in the position 5 aminomethylation and cyanoethylation proceed at the N-2 atom. The synthesized compounds were studied for anti-tumor activity and the effect on the methylation level of tumor DNA.

  DOI：

  10.1134/s1070363218070071