N-(4-chloro)benzoyl-N'-2-tolylthiourea | 108620-29-7

• 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-(4-chloro)benzoyl-N'-2-tolylthiourea
• 英文别名: 4-chloro-N-{[(2-methylphenyl)amino]carbonothioyl}benzamide；4-chloro-N-(o-tolylcarbamothioyl)benzamide；N-(4-chloro-benzoyl)-N'-o-tolyl-thiourea；N-(4-Chlor-benzoyl)-N'-o-tolyl-thioharnstoff；4-chloro-N-[(2-methylphenyl)carbamothioyl]benzamide
• CAS: 108620-29-7
• 化学式: C₁₅H₁₃ClN₂OS
• 分子量: 304.8
• InChiKey: ABSKKWMKTQNKRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  73.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(4-chloro)benzoyl-N'-2-tolylthiourea 、 氯乙酸 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以75%的产率得到(2Z)-3-(2-methylphenyl)-2-[(4-chlorobenzoyl)imino]-1,3-thiazolidine-4-one
  参考文献：
  名称：

  Pourshamsian; Montazeri; Banihashemi, Asian Journal of Chemistry, 2013, vol. 25, # 1, p. 577 - 578

  摘要：

  DOI：
• 作为产物：
  描述：

  异硫氰酸 p-氯苯甲酰脂 、 邻甲苯胺 生成 N-(4-chloro)benzoyl-N'-2-tolylthiourea
  参考文献：
  名称：

  p-Chlorbenzoylisothiocyanat als Reagens zur Charakterisierung von primÄren und sekundÄren Aminen

  摘要：

  DOI：

  10.1007/bf00459135

文献信息

• Synthesis of novel thiazolidine-4-one derivatives and their anticancer activity
  作者：Nosrat O Mahmoodi、Masoud Mohammadi Zeydi、Esmaeil Biazar、Zahra Kazeminejad

  DOI：10.1080/10426507.2016.1239197

  日期：2017.3.4

  GRAPHICAL ABSTRACT ABSTRACT This paper describes the synthesis of a novel series of 1,3-thiazolidine-4-ones 6a-n by cycloaddition reaction of N-aryl-N'-acyl thioureas 4a-k with acetylenic esters 5a-b under microwave irradiation and solvent free conditions. Our method, compared to conventional heating conditions has the benefit of higher reaction yield and shorter reaction times. Structural confirmation

  图形摘要 摘要 本文描述了在微波辐射下通过 N-芳基-N'-酰基硫脲 4a-k 与炔酯 5a-b 的环加成反应合成一系列新型 1,3-噻唑烷-4-酮 6a-n和无溶剂条件。与传统加热条件相比，我们的方法具有更高的反应产率和更短的反应时间。基于分析、化学和光谱分析的产品结构确认和表征得到确认。细胞研究表明，目标合成的 thiazolidine-4-ones 具有毒性，可用作 MKN-45 胃腺癌细胞的抗癌剂。
• p-Chlorbenzoylisothiocyanat als Reagens zur Charakterisierung von primÄren und sekundÄren Aminen
  作者：M. Tišler

  DOI：10.1007/bf00459135

  日期：1959.7
• Pharmaceutical Compositions For and Methods of Inhibiting Hcv
  申请人：Huang Mingjun

  公开号：US20080207760A1

  公开（公告）日：2008-08-28

  The present invention relates generally to replicase complex defect inducers and pharmaceutical compositions containing such inducers. Methods of developing mutants that are resistant to replicase complex defect inducers are also provided. Further included are mutants that can be used in screening for replicase complex defect inducers. Methods of screening test compounds for the ability to induce the formation of replicase complex defects are also described. Also included are methods of inhibition of HCV replication by replicase complex defect inducers.
• Pourshamsian; Montazeri; Banihashemi, Asian Journal of Chemistry, 2013, vol. 25, # 1, p. 577 - 578
  作者：Pourshamsian、Montazeri、Banihashemi、Razikazeni

  DOI：——

  日期：——
• Structural and spectral studies of N-(4-chloro)benzoyl-N′-2-tolylthiourea
  作者：Zhou Weiqun、Leng Kuisheng、Zhang Yong、Lude Lu

  DOI：10.1016/s0022-2860(03)00371-5

  日期：2003.9

  The crystal and molecular structure of N-(4-chloro)benzoyl-N'-2-tolylthiourea (C(15)H(13)N(2)OSCl, M(r) = 304.79) is determined by X-ray diffraction. The crystal structure is monoclinic, space group P2(1)/n with a = 3.9898(3), b = 22.922(2), c = 16.005(2) Angstrom, beta = 104.367(4)degrees, V = 104.367(4) Angstrom(3), Z = 4, D(c) = 1.428 g/cm(3). The results of extended MO calculations using density functional theory (DFT) with a hybrid B3LYP density functional approximation and FTIR and NMR studies on the title compound are reported. With the basis sets of the 6-311G* quality, the DFT calculated bond parameters, harmonic vibrations and chemical shifts are in a very good agreement with experimental data. The intramolecular and intermolecular hydrogen bonds are discussed. Non-linear optical properties of the molecule are predicted. (C) 2003 Elsevier B.V. All rights reserved.