1,3-Bis-(3-aminomethyl-2,4,6-triethyl-benzyl)-thiourea | 299197-94-7

• 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: 1,3-Bis-(3-aminomethyl-2,4,6-triethyl-benzyl)-thiourea
• CAS: 299197-94-7
• 化学式: C₂₉H₄₆N₄S
• 分子量: 482.777
• InChiKey: DFTLNBHPZZIPHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.14
• 重原子数：
  34.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  76.1
• 氢给体数：
  4.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1,3,5-Triethyl-2,4-bis-isothiocyanatomethyl-benzene 、 1,3-Bis-(3-aminomethyl-2,4,6-triethyl-benzyl)-thiourea 在 TEA 作用下， 以 四氢呋喃 为溶剂， 生成 8,10,18,20,28,30,31,32,33-Nonaethyl-3,5,13,15,23,25-hexazatetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17,19,21(32),27,29-nonaene-4,14,24-trithione
  参考文献：
  名称：

  C3-Symmetric metacyclophane-based anion receptors with three thiourea groups as linkers between aromatic groups

  摘要：

  Neutral anion receptors based on the C-3-symmetric metacyclophane structure with three thiourea groups as linkers between aromatic groups have been prepared and examined for their anion-binding ability. The association constants of 1 and 2 with various anions were measured by the H-1 NMR titration method. Compound 2, with three convergent thiourea groups pointing toward the binding cavity, showed increased binding affinities to anions and selective binding to AcO- compared to conformationally more flexible 1, which exhibited selective binding to H2PO4- in DMSO-d(6). (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00966-7
• 作为产物：
  描述：

  tert-butyl N-[[3-(aminomethyl)-2,4,6-triethylphenyl]methyl]carbamate 在 TEA 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 1,3-Bis-(3-aminomethyl-2,4,6-triethyl-benzyl)-thiourea
  参考文献：
  名称：

  C3-Symmetric metacyclophane-based anion receptors with three thiourea groups as linkers between aromatic groups

  摘要：

  Neutral anion receptors based on the C-3-symmetric metacyclophane structure with three thiourea groups as linkers between aromatic groups have been prepared and examined for their anion-binding ability. The association constants of 1 and 2 with various anions were measured by the H-1 NMR titration method. Compound 2, with three convergent thiourea groups pointing toward the binding cavity, showed increased binding affinities to anions and selective binding to AcO- compared to conformationally more flexible 1, which exhibited selective binding to H2PO4- in DMSO-d(6). (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00966-7