1-[(5-Methylthiophen-2-yl)methylideneamino]-3-phenylurea

• 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-[(5-Methylthiophen-2-yl)methylideneamino]-3-phenylurea
• 化学式: C₁₃H₁₃N₃OS
• 分子量: 259.33
• InChiKey: KDAPGKUXBOJJGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  81.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  苯基脲 在 hydrazine hydrate 、 溶剂黄146 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 1-[(5-Methylthiophen-2-yl)methylideneamino]-3-phenylurea
  参考文献：
  名称：

  Synthesis and in silico Assessment of Heteroaryl Semicarbazones: Towards Understanding Antimicrobial Activities and Safety Profiles

  摘要：

  Seven semicarbazone derivatives incorporating either substituted furan or thiophene were synthesized by reacting phenylurea with semicarbazide and various heteroaryl aldehydes. The newly synthesized compounds were characterized using IR, NMR, mass spectrometry and elemental analysis. Additionally, their antibacterial and anti-tubercular activities were also evaluated. In silico tools such as Swiss ADME and Pro Tox II were employed to assess molecular targets, medicinal chemistry properties, as well as toxicity and safety profiles. Compounds 3a-g demonstrated significant antibacterial activity at a 100 µg/mL when compared to the standard ciprofloxacin. Notably, compounds 3c, 3d, 3f and 3g exhibited the highest activity against all bacterial strains. Furthermore, compound 3d demonstrated anti-tubercular activity at all tested concentrations.

  DOI：

  10.14233/ajchem.2024.31388

文献信息

• Synthesis and in silico Assessment of Heteroaryl Semicarbazones: Towards Understanding Antimicrobial Activities and Safety Profiles
  作者：Nidagurthi Guggulla Raghavendra Rao、Prashanti Chitrapu、Gurinderdeep Singh、Sowjanya Pulipati、Hari Veluru

  DOI：10.14233/ajchem.2024.31388

  日期：——

  Seven semicarbazone derivatives incorporating either substituted furan or thiophene were synthesized by reacting phenylurea with semicarbazide and various heteroaryl aldehydes. The newly synthesized compounds were characterized using IR, NMR, mass spectrometry and elemental analysis. Additionally, their antibacterial and anti-tubercular activities were also evaluated. In silico tools such as Swiss ADME and Pro Tox II were employed to assess molecular targets, medicinal chemistry properties, as well as toxicity and safety profiles. Compounds 3a-g demonstrated significant antibacterial activity at a 100 µg/mL when compared to the standard ciprofloxacin. Notably, compounds 3c, 3d, 3f and 3g exhibited the highest activity against all bacterial strains. Furthermore, compound 3d demonstrated anti-tubercular activity at all tested concentrations.