N-[(1-methyl-1H-pyrazole-4-yl)carbonyl]-N'-(4-methylphenyl)thiourea | 1257408-80-2

• 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-[(1-methyl-1H-pyrazole-4-yl)carbonyl]-N'-(4-methylphenyl)thiourea
• 英文别名: 1-methyl-N-[(4-methylphenyl)carbamothioyl]pyrazole-4-carboxamide
• CAS: 1257408-80-2
• 化学式: C₁₃H₁₄N₄OS
• 分子量: 274.346
• InChiKey: VNCFSZFNRCVTFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  91
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-甲基-1H-吡唑-4-羰酰氯 以 丙酮 为溶剂， 反应 2.0h， 生成 N-[(1-methyl-1H-pyrazole-4-yl)carbonyl]-N'-(4-methylphenyl)thiourea
  参考文献：
  名称：

  Synthesis and antimicrobial screening of N-(1-methyl-1H-pyrazole-4-carbonyl)-thiourea derivatives

  摘要：

  In the search of bioactive molecules in the class of functionally 4-substituted pyrazolic compounds, a series of N-(1-methyl-1H-pyrazole-4-carbonyl)-thiourea derivatives were prepared by addition of various substituted anilines to 1-methyl-1H-pyrazole-4-carbonyl isothiocyanate. The new thioureides and the intermediary compounds were characterized by spectroscopic data and elemental analyses and were evaluated for antibacterial and antifungal activities.

  DOI：

  10.1007/s00044-010-9541-9

文献信息

• Synthesis of new pyrazole derivatives and their anticancer evaluation
  作者：George Mihai Nitulescu、Constantin Draghici、Alexandru Vasile Missir

  DOI：10.1016/j.ejmech.2010.07.064

  日期：2010.11

  A series of functionally substituted pyrazole compounds have been synthesized and evaluated in vitro for their antiproliferative effects on a panel of 60 cellular lines, according to the National Cancer Institute screening protocol. Three of the 12 tested compounds showed moderate antitumor activity, one of them being chosen for the 5-dose assay and presented logGl(50) values up to -5.75. (C) 2010 Elsevier Masson SAS. All rights reserved.
• Synthesis and antimicrobial screening of N-(1-methyl-1H-pyrazole-4-carbonyl)-thiourea derivatives
  作者：George M. Nitulescu、Constantin Draghici、Mariana C. Chifiriuc、Luminita Marutescu、Coralia Bleotu、Alexandru V. Missir

  DOI：10.1007/s00044-010-9541-9

  日期：2012.3

  In the search of bioactive molecules in the class of functionally 4-substituted pyrazolic compounds, a series of N-(1-methyl-1H-pyrazole-4-carbonyl)-thiourea derivatives were prepared by addition of various substituted anilines to 1-methyl-1H-pyrazole-4-carbonyl isothiocyanate. The new thioureides and the intermediary compounds were characterized by spectroscopic data and elemental analyses and were evaluated for antibacterial and antifungal activities.