N1,N3-bis((4-acetylphenyl)carbamothioyl)isophthalamide | 1119245-30-5

• 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: N1,N3-bis((4-acetylphenyl)carbamothioyl)isophthalamide
• CAS: 1119245-30-5
• 化学式: C₂₆H₂₂N₄O₄S₂
• 分子量: 518.617
• InChiKey: XPHJQYCJVRRPAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.35
• 重原子数：
  36.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  116.4
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  isophthaloyl isothiocyanate 、 4-氨基苯乙酮 以 丙酮 为溶剂， 反应 1.0h， 以2.36 g的产率得到N1,N3-bis((4-acetylphenyl)carbamothioyl)isophthalamide
  参考文献：
  名称：

  Synthesis and Anion Recognition of Molecular Tweezers Receptors Based on Acyl-Thiourea

  摘要：

  Three title compounds were designed and synthesized in high yields as novel and simple anion receptors. They had a higher selectivity for F(-) over AcO(-). The binding properties for anions of the receptors were examined by UV-Vis and (1)H NMR spectroscopy. The spectrographic data indicate that a 1:1 stoichiometry complex is formed between the receptors and the anions through hydrogen bonding interactions in DMSO solution. In addition, these molecular tweezers receptors have more binding points of anions, larger association constant, and better recognition ability. They can be used as better recognition receptors for F(-) and CH(3)COO(-).

  DOI：

  10.1080/10426500701613154