N-(6-methyl-2-pyridyl)-N'-(o-tolyl)-thiourea | 71196-80-0

• 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-(6-methyl-2-pyridyl)-N'-(o-tolyl)-thiourea
• 英文别名: N'-2-(6-methyl-pyridyl)-N-o-tolyl-thiourea；N'-2-(6-methylpyridyl)-N-o-tolylthiourea；N-2(6-methylpyridyl)-N'-o-tolylthiourea；1-(6-methyl-pyridin-2-yl)-3-o-tolyl-thiourea；N'-(6-Methyl-2-pyridyl)-N-o-tolylthioharnstoff；1-(2-Methylphenyl)-3-(6-methylpyridin-2-yl)thiourea
• CAS: 71196-80-0
• 化学式: C₁₄H₁₅N₃S
• 分子量: 257.359
• InChiKey: MXJJPHOVMUNTOK-UHFFFAOYSA-N

物化性质

• 沸点：
  380.7±52.0 °C(Predicted)
• 密度：
  1.264±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 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：

  五氯化钼 、 N-(6-methyl-2-pyridyl)-N'-(o-tolyl)-thiourea 以 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Madhok, K. L., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1985, vol. 24, # 2, p. 122 - 126

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氨基-6-甲基吡啶 、 邻甲苯异硫氰酸酯 以 乙醇 为溶剂， 反应 1.0h， 以70%的产率得到N-(6-methyl-2-pyridyl)-N'-(o-tolyl)-thiourea
  参考文献：
  名称：

  摘要：

  Reaction of 2-amino-6-picoline with 2-, 3-, and 4-tolyl isothiocyanates produces the three N-2-(6-picolyl)-N'-tolylthioureas, 6PicTu2T, 6PicTu3T, and 6PicTu4T. 6PicTu2T is mono-clinic, space group P2(1)/n with a = 8.1700(3) Angstrom, b = 25.5840(6) Angstrom, c = 12.6840(5) Angstrom, beta = 98.8750(16)degrees, and V = 2619.5(2) Angstrom(3) with Z = 8, for d(calc) = 1.305 g/cm(3). 6PicTu3T is monoclinic, space group C2/c with a = 23.879(3) Angstrom, b = 6.744(3) Angstrom, c = 17.116(10) Angstrom, beta = 99.26(4)degrees, and V = 2720(3) Angstrom(3) with Z = 8, for d(calc) = 1.257 g/cm(3). 6PicTu4T is triclinic, space group P-1 with a = 8.829(6) Angstrom, b = 8.8950(15) Angstrom, c = 10.495(3) Angstrom, alpha = 68.63(3)degrees, beta = 72.19(4)degrees, gamma = 63.06(4)degrees, and V = 681.2(5) Angstrom(3) with Z = 2, for d(c)alc = 1.255 g/cm(3). Intermolecular hydrogen bonding involving the thione sulfur and the NH hydrogen and the planarity of the thiourea are affected by the position of substitution on the aryl ring. H-1 NMR studies in CDCl3 show the NH' hydrogen resonance considerably downfield from other signals in the spectrum of each thiourea. The enthalpies of fusion of the present thioureas reflect the extent of intermolecular hydrogen bonding and are compared to other heterocyclic thioureas.

  DOI：

  10.1023/a:1015688104995

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
• Synthesis and electrical properties of Vanadyl(V)chloride complexes of N-2(4,5,6-monosubstituted pyridyl)-N′-aryl substituted thioureas
  作者：K.L. Madhok

  DOI：10.1016/s0277-5387(00)81088-8

  日期：1987.1
• KHURANA O. P.; GAUBA J. D.; TYAGI J. S.; TANEJA B. D., VISHWAKARMA, 1978, 19, NO 8, 49-52
  作者：KHURANA O. P.、 GAUBA J. D.、 TYAGI J. S.、 TANEJA B. D.

  DOI：——

  日期：——
• Madhok, K. L., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1985, vol. 24, # 2, p. 122 - 126
  作者：Madhok, K. L.

  DOI：——

  日期：——
• ——
  作者：Anne K. Hermetet、Lily J. Ackerman、John K. Swearingen、Carmina A. Presto、Diantha R. Kelman、James M. Giesen、Karen I. Goldberg、Werner Kaminsky、Douglas X. West

  DOI：10.1023/a:1015688104995

  日期：——

  Reaction of 2-amino-6-picoline with 2-, 3-, and 4-tolyl isothiocyanates produces the three N-2-(6-picolyl)-N'-tolylthioureas, 6PicTu2T, 6PicTu3T, and 6PicTu4T. 6PicTu2T is mono-clinic, space group P2(1)/n with a = 8.1700(3) Angstrom, b = 25.5840(6) Angstrom, c = 12.6840(5) Angstrom, beta = 98.8750(16)degrees, and V = 2619.5(2) Angstrom(3) with Z = 8, for d(calc) = 1.305 g/cm(3). 6PicTu3T is monoclinic, space group C2/c with a = 23.879(3) Angstrom, b = 6.744(3) Angstrom, c = 17.116(10) Angstrom, beta = 99.26(4)degrees, and V = 2720(3) Angstrom(3) with Z = 8, for d(calc) = 1.257 g/cm(3). 6PicTu4T is triclinic, space group P-1 with a = 8.829(6) Angstrom, b = 8.8950(15) Angstrom, c = 10.495(3) Angstrom, alpha = 68.63(3)degrees, beta = 72.19(4)degrees, gamma = 63.06(4)degrees, and V = 681.2(5) Angstrom(3) with Z = 2, for d(c)alc = 1.255 g/cm(3). Intermolecular hydrogen bonding involving the thione sulfur and the NH hydrogen and the planarity of the thiourea are affected by the position of substitution on the aryl ring. H-1 NMR studies in CDCl3 show the NH' hydrogen resonance considerably downfield from other signals in the spectrum of each thiourea. The enthalpies of fusion of the present thioureas reflect the extent of intermolecular hydrogen bonding and are compared to other heterocyclic thioureas.