| 1071669-90-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1071669-90-3
• 化学式: C₁₈H₂₀N₂OS
• 分子量: 312.436
• InChiKey: DYEYZBNMMZBXMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  22.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  41.13
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 水 、 sodium hydroxide 作用下， 反应 0.33h， 生成 N-<2-t-Butylphenyl>thioharnstoff
  参考文献：
  名称：

  Structural requirement(s) of N-phenylthioureas and benzaldehyde thiosemicarbazones as inhibitors of melanogenesis in melanoma B 16 cells

  摘要：

  In order to define the structural requirements of phenylthiourea (PTU), a series of thiourea and thiosemicarbazone analogs were prepared and evaluated as inhibitors of melanogenesis in melanoma B16 cells. The most potent analog was 2-(4-tert-butylbenzylidene)hydrazinecarbothioamide (1u) with an IC50 value of 2.7 mu M in inhibition of melanogenesis. The structure for potent inhibitory activity of these derivatives are required with the direct connection of pi-planar structure to thiourea without steric hinderance in PTU derivatives and the hydrophobic substituent at para position in case of semicarbazones. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.02.067
• 作为产物：
  描述：

  2-叔丁基苯胺 、 苯甲酰基异硫氰酸酯 以 丙酮 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Structural requirement(s) of N-phenylthioureas and benzaldehyde thiosemicarbazones as inhibitors of melanogenesis in melanoma B 16 cells

  摘要：

  In order to define the structural requirements of phenylthiourea (PTU), a series of thiourea and thiosemicarbazone analogs were prepared and evaluated as inhibitors of melanogenesis in melanoma B16 cells. The most potent analog was 2-(4-tert-butylbenzylidene)hydrazinecarbothioamide (1u) with an IC50 value of 2.7 mu M in inhibition of melanogenesis. The structure for potent inhibitory activity of these derivatives are required with the direct connection of pi-planar structure to thiourea without steric hinderance in PTU derivatives and the hydrophobic substituent at para position in case of semicarbazones. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.02.067