N-(4,6-dimethyl-2-pyridyl)-N'-(p-tolyl)-thiourea | 125537-86-2

• 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: N-(4,6-dimethyl-2-pyridyl)-N'-(p-tolyl)-thiourea
• 英文别名: 1-(4,6-Dimethylpyridin-2-yl)-3-(4-methylphenyl)thiourea
• CAS: 125537-86-2
• 化学式: C₁₅H₁₇N₃S
• 分子量: 271.386
• InChiKey: PNJORJKUYULAHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  69
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  copper dichloride 、 N-(4,6-dimethyl-2-pyridyl)-N'-(p-tolyl)-thiourea 以 氯仿 、 水 为溶剂， 生成 Cu({N-2-(4,6-lutidyl)-N'-(p-tolyl)thiourea}4)(2+)
  参考文献：
  名称：

  The interaction of N-2-Pyridyl-, N-2-Picolyl- and N-2-Lutidyl-N′-arylthioureas with Copper(II): an electron spin resonance study

  摘要：

  DOI：

  10.1016/s0020-1693(00)83144-8
• 作为产物：
  描述：

  2-氨基-4,6-二甲基吡啶 、 对甲苯异硫氰酸酯 以 乙醇 为溶剂， 反应 1.0h， 以65%的产率得到N-(4,6-dimethyl-2-pyridyl)-N'-(p-tolyl)-thiourea
  参考文献：
  名称：

  Structural and spectral studies of N-2-(4,6-lutidyl)-N′-tolylthioureas

  摘要：

  N-2-(4,6-lutidyl)-N'-o-tolylthiourea, 4,6LuTuoT, triclinic, P-1, a = 7.470(2), b = 9.799(5), c = 10.269(3) Angstrom, = 90.514(4), beta = 98.89(3), gamma = 90.14(3)degrees, V = 742.5(9) Angstrom(3), Z = 2, mu = 2.09 mm(-1); N-2-(4,6-lutidyl) -N'-m-tolylthiourea, 4,6LuTumT, monoclinic, P2(1)/a, a = 7.2393(2), b = 16.636(3), c = 12.557(1) Angstrom, beta = 101.968(9)degrees, V = 1479.4(6) Angstrom(3), Z = 4, mu = 2.10mm(-1) and N-2-(4,6-lutidyl)-N'-p-tolylthiourea, 4,6LuTupT, triclinic, P-1, a = 7.883(2), b = 7.9024(8), c = 23.273(4) Angstrom, alpha = 86.49(1), beta = 86.48(2), gamma = 88.45(2)degrees, V = 1443.9(7) Angstrom(3), Z = 4, mu = 2.15 mm(-1). These molecules have an intramolecular hydrogen bond between N'H and the pyridyl nitrogen, as well as intermolecular hydrogen bonding between NH and a thione sulfur of a second molecule to form centrosymmetric dimers. Solution H-1 NMR studies (CDCl3) show the N'H resonance considerably downfield for each thiourea and its position, as well as that of NH, affected by substituents on the phenyl ring. (C) 2000 Elsevier Science B.V. All nights reserved.

  DOI：

  10.1016/s0022-2860(99)00314-2

文献信息

• The interaction of N-2-Pyridyl-, N-2-Picolyl- and N-2-Lutidyl-N′-arylthioureas with Copper(II): an electron spin resonance study
  作者：Douglas X. West、Catherine A. Paulson

  DOI：10.1016/s0020-1693(00)83144-8

  日期：1989.8
• Structural and spectral studies of N-2-(4,6-lutidyl)-N′-tolylthioureas
  作者：D.X. West、J.K. Swearingen、A.K. Hermetet、L.J. Ackerman、C. Presto

  DOI：10.1016/s0022-2860(99)00314-2

  日期：2000.4

  N-2-(4,6-lutidyl)-N'-o-tolylthiourea, 4,6LuTuoT, triclinic, P-1, a = 7.470(2), b = 9.799(5), c = 10.269(3) Angstrom, = 90.514(4), beta = 98.89(3), gamma = 90.14(3)degrees, V = 742.5(9) Angstrom(3), Z = 2, mu = 2.09 mm(-1); N-2-(4,6-lutidyl) -N'-m-tolylthiourea, 4,6LuTumT, monoclinic, P2(1)/a, a = 7.2393(2), b = 16.636(3), c = 12.557(1) Angstrom, beta = 101.968(9)degrees, V = 1479.4(6) Angstrom(3), Z = 4, mu = 2.10mm(-1) and N-2-(4,6-lutidyl)-N'-p-tolylthiourea, 4,6LuTupT, triclinic, P-1, a = 7.883(2), b = 7.9024(8), c = 23.273(4) Angstrom, alpha = 86.49(1), beta = 86.48(2), gamma = 88.45(2)degrees, V = 1443.9(7) Angstrom(3), Z = 4, mu = 2.15 mm(-1). These molecules have an intramolecular hydrogen bond between N'H and the pyridyl nitrogen, as well as intermolecular hydrogen bonding between NH and a thione sulfur of a second molecule to form centrosymmetric dimers. Solution H-1 NMR studies (CDCl3) show the N'H resonance considerably downfield for each thiourea and its position, as well as that of NH, affected by substituents on the phenyl ring. (C) 2000 Elsevier Science B.V. All nights reserved.