N-2-(6-picolyl)-N'-3-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'-3-methoxyphenylthiourea
• 英文别名: 1-(3-Methoxyphenyl)-3-(6-methylpyridin-2-yl)thiourea
• 化学式: C₁₄H₁₅N₃OS
• 分子量: 273.359
• InChiKey: BBMXNYPIQQTAEA-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 、 3-甲氧基异硫氰酸苯酯 以 乙醇 、 水 为溶剂， 反应 1.0h， 以70%的产率得到N-2-(6-picolyl)-N'-3-methoxyphenylthiourea
  参考文献：
  名称：

  Structural, thermal and spectral studies of N-2-pyridyl-, N-2-picolyl- and N-2-(4,6-lutidyl)-N′-(3-methoxyphenyl)thioureas

  摘要：

  N-2-pyridyl-N'-3-methoxyphenylthiourea, PyTu3OMe, triclinic, P-1, a = 8.6590(16) b = 8,7489(16), c = 10.0540(15) Angstrom, alpha = 90.255(9), beta = 66.765(8), gamma = 68.547(7)degrees, V = 641.40(19) Angstrom(3) and Z = 2; N-2-(3-picolyl)-N'-3-methoxyphenylthiourea, 3PicTu3OMe, triclinic, P-1, a = 6.9100(9), b = 12.7370(16), c = 16.4710(14) Angstrom, alpha = 107.782(6), beta = 91.656(7), gamma = 95.115(4)degrees, V = 1372.5(3) Angstrom(3), and Z = 4 N-2-(4-picolyl)-N'-3-methoxphenylthiourea, 4PicTu3OMe, monoclinic, C2/c, a = 12.5036(7), b = 8.5942(5), c = 25.4050(10) Angstrom, beta = 97.712(3)degrees, V = 2705.3(2) Angstrom(3) and Z = 8; N-2-(5-picolyl)-N'-3-methoxyphenylthiourea, 5PicTu3OMe, monoclinic, P2(1)/c, a = 10.9200(4), b = 15.3920(15), c = 8.1150(11) Angstrom, beta = 92.020(5)degrees, V = 1363.1(2) Angstrom(3) and Z = 4: N-2-(6-picolyl)-N'-3-metboxyphenylthiourea, 6PicTu4OMe, triclinic, P-1, a = 7.4220(16), b = 9.944(3), c = 10.038(3) Angstrom, alpha = 104.815(9), beta = 94.452(16), gamma = 108.134(14)degrees, V = 670.6(3) Angstrom(3) and Z = 2 and N-2-(4,6-lutidyl)-N'-3-methoxyphenylthiourea, 4,6LutTu3OMe, orthorhombic, Pbca, a = 16.3710(5), b = 7.4910(6), c = 24.1890(15) Angstrom, V = 2966,4(3), Z = 8. Intramolecular hydrogen bonding between N'H and the pyridine nitrogen and intermolecular hydrogen bonding between NH and the thione sulfur are characteristic of these thioureas except that 3PicTu3OMe has a very weak intermolecular NH...S interaction due to a steric effect of the methyl group. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(02)00205-3

文献信息

• Structural, thermal and spectral studies of N-2-pyridyl-, N-2-picolyl- and N-2-(4,6-lutidyl)-N′-(3-methoxyphenyl)thioureas
  作者：James M. Giesen、Kacey A. Claborn、Karen I. Goldberg、Werner Kaminsky、Douglas X. West

  DOI：10.1016/s0022-2860(02)00205-3

  日期：2002.8

  N-2-pyridyl-N'-3-methoxyphenylthiourea, PyTu3OMe, triclinic, P-1, a = 8.6590(16) b = 8,7489(16), c = 10.0540(15) Angstrom, alpha = 90.255(9), beta = 66.765(8), gamma = 68.547(7)degrees, V = 641.40(19) Angstrom(3) and Z = 2; N-2-(3-picolyl)-N'-3-methoxyphenylthiourea, 3PicTu3OMe, triclinic, P-1, a = 6.9100(9), b = 12.7370(16), c = 16.4710(14) Angstrom, alpha = 107.782(6), beta = 91.656(7), gamma = 95.115(4)degrees, V = 1372.5(3) Angstrom(3), and Z = 4 N-2-(4-picolyl)-N'-3-methoxphenylthiourea, 4PicTu3OMe, monoclinic, C2/c, a = 12.5036(7), b = 8.5942(5), c = 25.4050(10) Angstrom, beta = 97.712(3)degrees, V = 2705.3(2) Angstrom(3) and Z = 8; N-2-(5-picolyl)-N'-3-methoxyphenylthiourea, 5PicTu3OMe, monoclinic, P2(1)/c, a = 10.9200(4), b = 15.3920(15), c = 8.1150(11) Angstrom, beta = 92.020(5)degrees, V = 1363.1(2) Angstrom(3) and Z = 4: N-2-(6-picolyl)-N'-3-metboxyphenylthiourea, 6PicTu4OMe, triclinic, P-1, a = 7.4220(16), b = 9.944(3), c = 10.038(3) Angstrom, alpha = 104.815(9), beta = 94.452(16), gamma = 108.134(14)degrees, V = 670.6(3) Angstrom(3) and Z = 2 and N-2-(4,6-lutidyl)-N'-3-methoxyphenylthiourea, 4,6LutTu3OMe, orthorhombic, Pbca, a = 16.3710(5), b = 7.4910(6), c = 24.1890(15) Angstrom, V = 2966,4(3), Z = 8. Intramolecular hydrogen bonding between N'H and the pyridine nitrogen and intermolecular hydrogen bonding between NH and the thione sulfur are characteristic of these thioureas except that 3PicTu3OMe has a very weak intermolecular NH...S interaction due to a steric effect of the methyl group. (C) 2002 Elsevier Science B.V. All rights reserved.