N-2-(5-picolylamino)-N'-(2-methoxyphenyl)thiourea | 345340-50-3

• 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-(5-picolylamino)-N'-(2-methoxyphenyl)thiourea
• 英文别名: N-2-(5-picolyl)-N'-2-methoxyphenylthiourea；1-(2-Methoxyphenyl)-3-(5-methylpyridin-2-yl)thiourea
• CAS: 345340-50-3
• 化学式: C₁₄H₁₅N₃OS
• 分子量: 273.359
• InChiKey: SIJALGATFAVJOC-UHFFFAOYSA-N

物化性质

• 沸点：
  419.0±55.0 °C(Predicted)
• 密度：
  1.294±0.06 g/cm3(Predicted)

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

• 作为反应物：
  描述：

  copper(II) acetate monohydrate 、 N-2-(5-picolylamino)-N'-(2-methoxyphenyl)thiourea 以 乙醇 为溶剂， 生成 [Cu(5PicTz2OMePh)2]
  参考文献：
  名称：

  氧化杂环硫脲以形成苯并噻唑及其铜 (II) 配合物

  摘要：

  N-2-(5-甲基吡啶)-N 0 -甲氧基苯基硫脲在碱性乙醇溶液中被铜(II)氧化成2-(5-甲基吡啶氨基)甲氧基苯并噻唑，并在空气中氧化形成[Cu(N,N)2]配合物。通过吡啶和噻唑氮原子配位。结构研究表明，这些四配位配合物更接近四面体而不是平面，并且显示出基于芳基上甲氧基位置的结构差异。q 2002 Elsevier Science BV 版权所有。

  DOI：

  10.1016/s0022-2860(02)00592-6
• 作为产物：
  描述：

  2-氨基-5-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-(5-picolylamino)-N'-(2-methoxyphenyl)thiourea
  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.
• Oxidation of heterocyclic thioureas to form benzothiazoles and their copper(II) complexes
  作者：Douglas X. West、Lisa F. Szczepura、James M. Giesen、Werner Kaminsky、Joyce Kelley、Karen I. Goldberg

  DOI：10.1016/s0022-2860(02)00592-6

  日期：2003.2

  N-2-(5-picolyl)-N 0 -methoxyphenylthioureas are oxidized in alkaline ethanol solution by copper(II) to 2-(5-picolylamino)methoxybenzothiazoles and on air oxidation form [Cu(N,N)2] complexes. Coordination is via the pyridine and thiazole nitrogen atoms. Structural studies show these four-coordinate complexes are closer to tetrahedral than planar and show structural differences based on the position

  N-2-(5-甲基吡啶)-N 0 -甲氧基苯基硫脲在碱性乙醇溶液中被铜(II)氧化成2-(5-甲基吡啶氨基)甲氧基苯并噻唑，并在空气中氧化形成[Cu(N,N)2]配合物。通过吡啶和噻唑氮原子配位。结构研究表明，这些四配位配合物更接近四面体而不是平面，并且显示出基于芳基上甲氧基位置的结构差异。q 2002 Elsevier Science BV 版权所有。