1-benzoyl-3-(2, 4, 6-trimethylphenyl)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-benzoyl-3-(2, 4, 6-trimethylphenyl)thiourea
• 英文别名: 2,4,6-trimethylphenyl-3-benzoylthiourea；N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
• 化学式: C₁₇H₁₈N₂OS
• 分子量: 298.409
• InChiKey: YHXYWEFRWVSTRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 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：

  copper(l) iodide 、 1-benzoyl-3-(2, 4, 6-trimethylphenyl)thiourea 以 乙腈 为溶剂， 反应 2.0h， 以68%的产率得到2,4,6-trimethylphenyl-3-benzoylthioureacopper(I) iodide
  参考文献：
  名称：

  2,4,6-三甲基苯基-3-苯甲酰基硫脲的金（I），银（I）和铜（I）配合物；合成与生物学应用

  摘要：

  摘要合成了2,4,6-三甲基苯基-3-苯甲酰硫脲（L）及其金（I），银（I）和铜（I）配合物。用CH3CN中的HAuCl4，AgNO3和CuI处理L得到的络合物为M（L）X，其中M / X = Au / Cl（1），Ag / NO3（2），Cu / I（3）。与Au3 +盐反应，得到两种产物，其中配合物1的单晶通过X射线衍射证实了含有Au +的配合物（在正常和有氧反应条件下，其还原度为NMR时间尺度上的66％）。根据1 H NMR数据，33％的反应混合物被鉴定为具有通式[AuL2] Cl3的配合物4。与AgNO3和CuI的反应仅提供纯产物2和3。配体L和配合物1-4通过UV /可见光，FT-IR和1H-，13C NMR光谱表征。配合物1本质上是结晶的，并且获得了高质量的晶体，其允许收集衍射数据并且因此确认了结构。已经比较了溶液状态和固态结构。测试所得复合物的细胞毒性，抗菌，抗真菌，抗氧化剂

  DOI：

  10.1016/j.poly.2020.114485
• 作为产物：
  描述：

  苯甲酸 在 氯化亚砜 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.17h， 生成 1-benzoyl-3-(2, 4, 6-trimethylphenyl)thiourea
  参考文献：
  名称：

  Solution-phase microwave assisted parallel synthesis of N,N′-disubstituted thioureas derived from benzoic acid: Biological evaluation and molecular docking studies

  摘要：

  An efficient and facile microwave-assisted solution phase parallel synthesis for a 26-member library of N,N'-disubstituted thiourea analogs were accomplished successfully. The reaction time for synthesis of analogs was drastically reduced from a reported 8-12 h to only 10 min. Compounds were more than 95% pure, as characterized by modern analytical techniques, i.e. H-1 & C-13 NMR and FT-IR. The solid phase structural analysis has also been performed by single crystal XRD analysis. Synthesized compounds were preliminary screened for their in vitro urease inhibition and antifungal activity. Most of the compounds were found to be potent inhibitors of urease. However, the most significant activity was found for 11 with IC50 of 1.67 mu M. The docking scores correlate with the IC50 values of inhibitors. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.012

文献信息

• New ferrocenyl guanidines as potent antioxidants, protein kinase inhibitors and cytotoxic agents against human leukemia THP-1 cell line
  作者：R. Gul、A. Badshah、A. Ali Altaf、S. Tabassum、M. Zia

  DOI：10.1134/s1070363217110251

  日期：2017.11

  Six new ferrocenyl guanidines were synthesized and characterized by elemental analysis, FT-IR and H-1 and C-13 NMR. Compounds 1-6 were screened for antioxidant, protein kinase inhibition, lethality of brine shrimp, and cytotoxicity against the human leukemia THP-1 cell line. The compounds demonstrated moderate to significant activities. Antioxidant activity of the synthesized compounds was evaluated by DPPH % inhibition with IC50 values. All compounds 1-6 showed notable antioxidant activity with DPPH having IC50 values between 23.2-15.1 and noteworthy brine shrimp lethality. Compound 6 demonstrated the highest cytotoxicity against brine shrimps with LC50 of 9.09 mu g/mL. Protein kinase inhibition activity showed significant hyphea formation inhibition at 100 mu g/disc with 10 to 13 mm clear zone of inhibition for the compounds 2-6. The compounds were screened for in vitro cytotoxicity using human leukemia cell line (THP-1 ATCC#TIB-202). Among all compounds, the most significant activity was demonstrated by compounds 6 and 5 with IC50 of 3.88 and 5.59 mu g/mL which was comparable with the standard 5-flourouracil and vincristine drugs.
• 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.
• 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.