N-2-(6-picolyl)-N'-2-methoxyphenylthiourea

• 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-2-(6-picolyl)-N'-2-methoxyphenylthiourea
• 英文别名: 1-(2-Methoxyphenyl)-3-(6-methyl-2-pyridyl)thiourea；1-(2-methoxyphenyl)-3-(6-methylpyridin-2-yl)thiourea
• 化学式: C₁₄H₁₅N₃OS
• 分子量: 273.359
• InChiKey: FWWXHDXTNPJKNG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  78.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-氨基-6-甲基吡啶 、 异氰酸2-甲氧苯酯 以 乙醇 为溶剂， 反应 1.0h， 以75%的产率得到N-2-(6-picolyl)-N'-2-methoxyphenylthiourea
  参考文献：
  名称：

  Structural and spectral studies of N-2-(pyridyl)-, N-2-(4-, 5-, and 6-picolyl)- and N-2-(4,6-lutidyl)-N′-2-methoxyphenylthioureas

  摘要：

  N-2-(pyridyl)-N ' -2-methoxyphenylthiourea PyTu2OMe, monoclinic, C2/c, a=15.727(3), b=11.251(2), c=15.026(4) Angstrom, beta = 104.78(2)degrees, V = 2570.9(2) Angstrom (3) and 2 = 8; N-2-(4-picolyl)-N ' -2-methoxyphenylthiourea, 4PicTu2OMe, orthothombic, Pbca, a = 11.439(9), b = 15.897(6), c = 14.920(6) Angstrom, V = 2713.0(4) Angstrom (3) and Z = 8; N-2-(5-picolyl)-N ' -2-methoxyphenylthiourea, 5PicTu2OMe. triclinic, P-1, a = 7.586(2), b = 8.505(3), c = 11.308(5) Angstrom, alpha = 73.29(3), beta = 89.04(3), gamma = 83.38(3)degrees, V = 694.0(6)Angstrom (3) and Z = 2; N-2-(6-picolyl)-N ' -2-methoxyphenylthiourea 6PicTu2OMe, monoclinic, P2(1)/c, a = 11.372(4), b = 15.808(4), c = 16.141(7) Angstrom, beta = 102.96(3)degrees V = 2827.8(3) Angstrom (3) and Z = 8 and N-2-(4,6-lutidyl)-N ' -2-methoxyphenylthiourea, 3,6LuTu2OMe, monoclinic, P2(1)/n, a = 7.546(4), b = 23.400(5), c = 8.927(5) Angstrom, beta = 109.42(5)degrees V = 1486.7(2) Angstrom (3) and Z = 4. Some of these molecules have a bifurcated intramolecular hydrogen bond between N 'H and the pyridyl nitrogen and the 2-methoxy oxygen, and all have 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, is affected by substituents on the pyridyl ring. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(00)00824-3

文献信息

• Structural and spectral studies of N-2-(pyridyl)-, N-2-(4-, 5-, and 6-picolyl)- and N-2-(4,6-lutidyl)-N′-2-methoxyphenylthioureas
  作者：Douglas X. West、John K. Swearingen、Ann K. Hermetet、Lily J. Ackerman

  DOI：10.1016/s0022-2860(00)00824-3

  日期：2001.5

  N-2-(pyridyl)-N ' -2-methoxyphenylthiourea PyTu2OMe, monoclinic, C2/c, a=15.727(3), b=11.251(2), c=15.026(4) Angstrom, beta = 104.78(2)degrees, V = 2570.9(2) Angstrom (3) and 2 = 8; N-2-(4-picolyl)-N ' -2-methoxyphenylthiourea, 4PicTu2OMe, orthothombic, Pbca, a = 11.439(9), b = 15.897(6), c = 14.920(6) Angstrom, V = 2713.0(4) Angstrom (3) and Z = 8; N-2-(5-picolyl)-N ' -2-methoxyphenylthiourea, 5PicTu2OMe. triclinic, P-1, a = 7.586(2), b = 8.505(3), c = 11.308(5) Angstrom, alpha = 73.29(3), beta = 89.04(3), gamma = 83.38(3)degrees, V = 694.0(6)Angstrom (3) and Z = 2; N-2-(6-picolyl)-N ' -2-methoxyphenylthiourea 6PicTu2OMe, monoclinic, P2(1)/c, a = 11.372(4), b = 15.808(4), c = 16.141(7) Angstrom, beta = 102.96(3)degrees V = 2827.8(3) Angstrom (3) and Z = 8 and N-2-(4,6-lutidyl)-N ' -2-methoxyphenylthiourea, 3,6LuTu2OMe, monoclinic, P2(1)/n, a = 7.546(4), b = 23.400(5), c = 8.927(5) Angstrom, beta = 109.42(5)degrees V = 1486.7(2) Angstrom (3) and Z = 4. Some of these molecules have a bifurcated intramolecular hydrogen bond between N 'H and the pyridyl nitrogen and the 2-methoxy oxygen, and all have 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, is affected by substituents on the pyridyl ring. (C) 2001 Elsevier Science B.V. All rights reserved.