1-(2-甲基苯基)-3-(4-甲基吡啶-2-基)硫脲 | 71196-78-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(2-甲基苯基)-3-(4-甲基吡啶-2-基)硫脲
• 英文名称: N-(4-methyl-2-pyridyl)-N'-(o-tolyl)-thiourea
• 英文别名: N'-2-(4-methyl-pyridyl)-N-o-tolylthiourea；N'-2-(4-methylpyridyl)-N-o-tolylthiourea；N-2(4-methylpyridyl)-N'-o-tolylthiourea；N-2-(4-picolyl)-N'-2-tolylthiourea；N'-(4-Methyl-2-pyridyl)-N-o-tolylthioharnstoff；N-(2-Methylphenyl)-N'-(4-methylpyridin-2-yl)thiourea；1-(2-methylphenyl)-3-(4-methylpyridin-2-yl)thiourea
• CAS: 71196-78-6
• 化学式: C₁₄H₁₅N₃S
• 分子量: 257.359
• InChiKey: OGZZSLBCEXFWOT-UHFFFAOYSA-N

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 、 1-(2-甲基苯基)-3-(4-甲基吡啶-2-基)硫脲 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-4-甲基吡啶 、 邻甲苯异硫氰酸酯 以 乙醇 为溶剂， 以70%的产率得到1-(2-甲基苯基)-3-(4-甲基吡啶-2-基)硫脲
  参考文献：
  名称：

  摘要：

  Reactions of 2-aminopicolines with 2- and 4-tolyl isothiocyanates yielded N-2-(4-picolyl)-N'-4-tolylthiourea, 1, N-2-(3-picolyl)-N'-4-tolylthiourea, 2, and N-2-(4-picolyl)-N'-2-tolylthiourea, 3. Compound 1 is monoclinic, of space group P2(1)/c with a = 7.456(1) Angstrom, b = 13.135(3) Angstrom, c = 13.959(3) Angstrom, beta = 104.99(3)degrees, and V = 1320.5(5) Angstrom(3) with Z = 4, for d(calc) = 1.294 g/cm(3). Compound 2 is triclinic, of space group P (1) over bar 1 with a = 6.877(3) Angstrom, b = 7.590(5) Angstrom, c = 13.213(9)Angstrom, alpha = 78.38(2)degrees, beta = 77.96(4)degrees, gamma = 86.36(4)degrees, and V = 660.5(7)Angstrom(3) with Z = 2, for d(calc) = 1.294 g/cm(3). Compound 3 is monoclinic, of space group P2(1)/c with a = 12.604(2) Angstrom, b = 15.592(3) Angstrom, c = 6.875(2) Angstrom, beta = 91.05(2)degrees, and V = 1350.9(2) Angstrom(3) with Z = 4, for d(calc) = 1.265 g/cm(3). The three thioureas are found in both solid state and solution in a conformation resulting from intramolecular N-H ... N hydrogen bonding. Compounds 1 and 3 present an intermolecular hydrogen bond involving the thione sulfur and the NH hydrogen, which is not present in 2 owing to the steric hindrance of the methyl group in the phenyl ring. The geometry of the molecule is affected by the position of the methyl groups on the pyridine and aryl rings.

  DOI：

  10.1023/a:1021136508168

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
• 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：Jesús Valdés-Martínez、Simón Hernández-Ortega、Anne K. Hermetet、Lily J. Ackerman、Carmina A. Presto、John K. Swearingen、Diantha R. Kelman、Karen I. Goldberg、Werner Kaminsky、Douglas X. West

  DOI：10.1023/a:1021136508168

  日期：——

  Reactions of 2-aminopicolines with 2- and 4-tolyl isothiocyanates yielded N-2-(4-picolyl)-N'-4-tolylthiourea, 1, N-2-(3-picolyl)-N'-4-tolylthiourea, 2, and N-2-(4-picolyl)-N'-2-tolylthiourea, 3. Compound 1 is monoclinic, of space group P2(1)/c with a = 7.456(1) Angstrom, b = 13.135(3) Angstrom, c = 13.959(3) Angstrom, beta = 104.99(3)degrees, and V = 1320.5(5) Angstrom(3) with Z = 4, for d(calc) = 1.294 g/cm(3). Compound 2 is triclinic, of space group P (1) over bar 1 with a = 6.877(3) Angstrom, b = 7.590(5) Angstrom, c = 13.213(9)Angstrom, alpha = 78.38(2)degrees, beta = 77.96(4)degrees, gamma = 86.36(4)degrees, and V = 660.5(7)Angstrom(3) with Z = 2, for d(calc) = 1.294 g/cm(3). Compound 3 is monoclinic, of space group P2(1)/c with a = 12.604(2) Angstrom, b = 15.592(3) Angstrom, c = 6.875(2) Angstrom, beta = 91.05(2)degrees, and V = 1350.9(2) Angstrom(3) with Z = 4, for d(calc) = 1.265 g/cm(3). The three thioureas are found in both solid state and solution in a conformation resulting from intramolecular N-H ... N hydrogen bonding. Compounds 1 and 3 present an intermolecular hydrogen bond involving the thione sulfur and the NH hydrogen, which is not present in 2 owing to the steric hindrance of the methyl group in the phenyl ring. The geometry of the molecule is affected by the position of the methyl groups on the pyridine and aryl rings.