2-(3-Isothiocyanato-2-methyl-phenyl)-thiophene | 546094-40-0

• 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: 2-(3-Isothiocyanato-2-methyl-phenyl)-thiophene
• 英文别名: 2-(3-isothiocyanato-2-methylphenyl)thiophene
• CAS: 546094-40-0
• 化学式: C₁₂H₉NS₂
• 分子量: 231.342
• InChiKey: XLAWEBAPOZWXHA-UHFFFAOYSA-N

物化性质

• 沸点：
  370.3±37.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.46
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  12.36
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(3-Isothiocyanato-2-methyl-phenyl)-thiophene 在 mercury(II) oxide 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 26.0h， 生成 N-(2-methyl-3-thiophen-2-ylphenyl)-4,5-dihydro-1H-imidazol-2-amine
  参考文献：
  名称：

  Discovery of a series of (4,5-Dihydroimidazol-2-yl)-biphenylamine 5-HT7 agonists

  摘要：

  A novel (4,5-dihydroimidazol-2-yl)-biphenylamine series of 5-HT7 agonist compounds was developed from a structurally related lead compound 1. The newly discovered series is exemplified by compound 2 that possesses high affinity for 5-HT7 receptors and shows intrinsic agonist activity in functional assays. This new series has significant alpha(1) and alpha(2) activities perhaps due to the presence of the 2-aminoimidazoline moiety. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00925-3
• 作为产物：
  描述：

  2-(2-Methyl-3-nitrophenyl)thiophene 在 盐酸 、 乙胺嗪 、 铁粉 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 26.0h， 生成 2-(3-Isothiocyanato-2-methyl-phenyl)-thiophene
  参考文献：
  名称：

  Discovery of a series of (4,5-Dihydroimidazol-2-yl)-biphenylamine 5-HT7 agonists

  摘要：

  A novel (4,5-dihydroimidazol-2-yl)-biphenylamine series of 5-HT7 agonist compounds was developed from a structurally related lead compound 1. The newly discovered series is exemplified by compound 2 that possesses high affinity for 5-HT7 receptors and shows intrinsic agonist activity in functional assays. This new series has significant alpha(1) and alpha(2) activities perhaps due to the presence of the 2-aminoimidazoline moiety. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00925-3