1-(2,4-dichlorophenyl)-3-(5-methylfuran-2-carbonyl)-thiourea

• 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: 1-(2,4-dichlorophenyl)-3-(5-methylfuran-2-carbonyl)-thiourea
• 英文别名: n-(3,4-Dichlorophenyl)-n'-(5-methyl-2-furoyl)thiourea；N-[(3,4-dichlorophenyl)carbamothioyl]-5-methylfuran-2-carboxamide
• 化学式: C₁₃H₁₀Cl₂N₂O₂S
• 分子量: 329.207
• InChiKey: AAWMBROGCMAZMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  86.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-甲基-2-糠酰氯 以 乙醚 、 环己烷 、 丙酮 为溶剂， 反应 5.5h， 生成 1-(2,4-dichlorophenyl)-3-(5-methylfuran-2-carbonyl)-thiourea
  参考文献：
  名称：

  Furan derivatives of substituted phenylthiourea: spectral studies, semi-empirical quantum-chemical calculations and X-ray structure analyses

  摘要：

  Fifty new derivatives of 1-(furan-2-carbonyl)- and 1-(furan-3-carbonyl)-3-phenyl substituted thiourea have been synthesised and identified. Intramolecular hydrogen bonds were investigated in detail, using IR spectroscopy. The three-level Fermi resonance effect in the IR spectra was analysed after deconvolution and band separation. Semi-empirical quantum-chemical calculations (AMI and PM3) support the results of the IR spectroscopic studies. X-ray single crystal diffraction analyses of four selected compounds, namely 1-(furan-3-carbonyl)-3(2-trifluoromethyl-phenyl)-thiourea (le), 1-(2-methyl-furan-3-carbonyl)-3-(2-trifluoromethyl-phenyl)-thiourea (2e), 1-(2,6-dichlorophenyl)-3-(2-methyl-furan-3-carbonyl)-thiourea (2n) and 1-(4-methoxyphenyl)-3-(3-methyl-2-furan-carbonyl)-thiourea (3e), corroborated the molecular and crystal structure of these compounds. Relatively strong intramolecular hydrogen bonds of the N-H...O=C type as well as intermolecular two-centred and bifurcated three-centred hydrogen bonds were observed, confirming the results of the IR spectral study and the semi-empirical quantum-chemical calculations. A variety of intermolecular interactions, yielding the supramolecular architectures in the four crystalline compounds, are discussed in detail. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2005.02.014

文献信息

• Two-component initiator system (amine-free) with very good storage stability and particular suitability for acid systems
  申请人：Utterodt Andreas

  公开号：US20070040151A1

  公开（公告）日：2007-02-22

  A two-component initiator system having accelerators for curing polymerizable materials comprising the following components: (a) a hydroperoxide compound containing one or more hydroperoxide groups that are bound to a tertiary carbon; (b) a thiourea derivative; and (c) as accelerator, a copper compound which is soluble in the preparation is preferably free of amine and is particularly suited for polymerizable dental compositions.
• Furan derivatives of substituted phenylthiourea: spectral studies, semi-empirical quantum-chemical calculations and X-ray structure analyses
  作者：Ol'ga Hritzová、Juraj Černák、Peter Šafař、Zdenka Frőhlichová、Ingeborg Csőregh

  DOI：10.1016/j.molstruc.2005.02.014

  日期：2005.5

  Fifty new derivatives of 1-(furan-2-carbonyl)- and 1-(furan-3-carbonyl)-3-phenyl substituted thiourea have been synthesised and identified. Intramolecular hydrogen bonds were investigated in detail, using IR spectroscopy. The three-level Fermi resonance effect in the IR spectra was analysed after deconvolution and band separation. Semi-empirical quantum-chemical calculations (AMI and PM3) support the results of the IR spectroscopic studies. X-ray single crystal diffraction analyses of four selected compounds, namely 1-(furan-3-carbonyl)-3(2-trifluoromethyl-phenyl)-thiourea (le), 1-(2-methyl-furan-3-carbonyl)-3-(2-trifluoromethyl-phenyl)-thiourea (2e), 1-(2,6-dichlorophenyl)-3-(2-methyl-furan-3-carbonyl)-thiourea (2n) and 1-(4-methoxyphenyl)-3-(3-methyl-2-furan-carbonyl)-thiourea (3e), corroborated the molecular and crystal structure of these compounds. Relatively strong intramolecular hydrogen bonds of the N-H...O=C type as well as intermolecular two-centred and bifurcated three-centred hydrogen bonds were observed, confirming the results of the IR spectral study and the semi-empirical quantum-chemical calculations. A variety of intermolecular interactions, yielding the supramolecular architectures in the four crystalline compounds, are discussed in detail. (c) 2005 Elsevier B.V. All rights reserved.