1-[2-[Bis[2-[(4-methylphenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(4-methylphenyl)thiourea | 1464825-23-7

• 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: 1-[2-[Bis[2-[(4-methylphenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(4-methylphenyl)thiourea
• CAS: 1464825-23-7
• 化学式: C₃₀H₃₉N₇S₃
• 分子量: 593.885
• InChiKey: BDRKOBOBEBFYGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  172
• 氢给体数：
  6
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-[2-[Bis[2-[(4-methylphenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(4-methylphenyl)thiourea 、 四丁基硫酸氢铵 以 二甲基亚砜 为溶剂， 以72%的产率得到
  参考文献：
  名称：

  Electronic substitution effects on anion coordination of a tripodal thiourea receptor: evidences of deprotonation of oxy-anions in solid and solution

  摘要：

  Two simple tris(2-aminoethyl)amine (tren)-based electron-donating p-methyl (L-1) and p-methoxy (L-2)-substituted tris-thioureas have been extensively studied with various anions. The X-ray diffraction studies reveal that in the case of both receptors L-1 and L-2, halide anions (F-, Cl- and Br-) are encapsulated into the tripodal cavity of the receptors with 1:1 stoichiometry and anions such as SO42- and HPO42- form dimeric capsular assemblies of the receptors with 1:2 stoichiometry. The solution-state binding and encapsulation of anions have also been confirmed by H-1 NMR titration and 2D NOESY NMR experiments. The H-1 NMR titration experiments show that receptor L-1 is able to deprotonate HSO4- HCO3- AND H2PO4- in solution, which was further verified with the addition of tetrabutylammonium hydroxide. On the other hand, receptor L-2 failed to deprotonate the hydrogenated oxy-anions in solution.

  DOI：

  10.1080/10610278.2013.808343
• 作为产物：
  描述：

  三(2-氨基乙基)胺 、 对甲苯异硫氰酸酯 以 四氢呋喃 为溶剂， 以82%的产率得到1-[2-[Bis[2-[(4-methylphenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(4-methylphenyl)thiourea
  参考文献：
  名称：

  Electronic substitution effects on anion coordination of a tripodal thiourea receptor: evidences of deprotonation of oxy-anions in solid and solution

  摘要：

  Two simple tris(2-aminoethyl)amine (tren)-based electron-donating p-methyl (L-1) and p-methoxy (L-2)-substituted tris-thioureas have been extensively studied with various anions. The X-ray diffraction studies reveal that in the case of both receptors L-1 and L-2, halide anions (F-, Cl- and Br-) are encapsulated into the tripodal cavity of the receptors with 1:1 stoichiometry and anions such as SO42- and HPO42- form dimeric capsular assemblies of the receptors with 1:2 stoichiometry. The solution-state binding and encapsulation of anions have also been confirmed by H-1 NMR titration and 2D NOESY NMR experiments. The H-1 NMR titration experiments show that receptor L-1 is able to deprotonate HSO4- HCO3- AND H2PO4- in solution, which was further verified with the addition of tetrabutylammonium hydroxide. On the other hand, receptor L-2 failed to deprotonate the hydrogenated oxy-anions in solution.

  DOI：

  10.1080/10610278.2013.808343