1-(4,6-diethoxypyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea | 1454320-49-0

• 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-(4,6-diethoxypyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea
• 英文别名: N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
• CAS: 1454320-49-0
• 化学式: C₁₆H₁₆N₆O₇S
• 分子量: 436.405
• InChiKey: TUPTURHBBSUEBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  209
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  1-(4,6-diethoxypyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea 在 溴 、 三乙胺 、 苯乙酮 作用下， 以 二氯甲烷 为溶剂， 以65%的产率得到N-[(2Z)-3-(4,6-diethoxypyrimidin-2-yl)-4-phenyl-1,3-thiazol-2(3H)-ylidene]-3,5-dinitrobenzamide
  参考文献：
  名称：

  Synthesis and Antimicrobial Activity ofN-[(2Z)-3-(4,6-Substitutedpyrimidin-2-yl)-4-phenyl-1,3-thiazol-2(3H)-ylidene]-3, 5-dinitrobenzamide Analogues

  摘要：

  In this study, we have synthesized 1‐(4,6‐disubstitutedpyrimidin‐2‐yl)‐3‐(3,5‐dinitrobenzoyl)‐thiourea derivatives (1a, 1b, 1c, 1d, 1e, 1f, 1g, 1h) and N‐[(2Z)‐3‐(4,6‐disubstitutedpyrimidin‐2‐yl)‐4‐phenyl‐1,3‐thiazol‐2(3H)‐ylidene]‐3, 5‐dinitrobenzamide (2a‐2h) analogues and characterized by IR spectroscopy, NMR spectroscopy, elemental analysis, and single crystal X‐ray diffraction data. The compounds (2a‐2h) were screened for antimicrobial activity against Gram positive, Gram negative, and fungal species. The results of antimicrobial study indicated that compounds showed most potential and appreciable antibacterial and antifungal activities.

  DOI：

  10.1002/jhet.964
• 作为产物：
  描述：

  3,5-二硝基苯甲酰氯 在 四丁基溴化铵 作用下， 以 丙酮 为溶剂， 反应 3.25h， 生成 1-(4,6-diethoxypyrimidin-2-yl)-3-(3,5-dinitrobenzoyl)thiourea
  参考文献：
  名称：

  Synthesis and Antimicrobial Activity ofN-[(2Z)-3-(4,6-Substitutedpyrimidin-2-yl)-4-phenyl-1,3-thiazol-2(3H)-ylidene]-3, 5-dinitrobenzamide Analogues

  摘要：

  In this study, we have synthesized 1‐(4,6‐disubstitutedpyrimidin‐2‐yl)‐3‐(3,5‐dinitrobenzoyl)‐thiourea derivatives (1a, 1b, 1c, 1d, 1e, 1f, 1g, 1h) and N‐[(2Z)‐3‐(4,6‐disubstitutedpyrimidin‐2‐yl)‐4‐phenyl‐1,3‐thiazol‐2(3H)‐ylidene]‐3, 5‐dinitrobenzamide (2a‐2h) analogues and characterized by IR spectroscopy, NMR spectroscopy, elemental analysis, and single crystal X‐ray diffraction data. The compounds (2a‐2h) were screened for antimicrobial activity against Gram positive, Gram negative, and fungal species. The results of antimicrobial study indicated that compounds showed most potential and appreciable antibacterial and antifungal activities.

  DOI：

  10.1002/jhet.964