3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase ID: 817247
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: C(=O)(Nc1c(SC)cccc1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CSc1ccccc1NC(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C16H26N2O2S/c1-12(8-7-11-16(2,3)20)17-15(19)18-13-9-5-6-10-14(13)21-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H2,17,18,19)
• InChIKey: DPPCMUULHMOTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-(6-hydroxy-6-methylheptan-2-yl)-1-[2-(methylsulfanyl)phenyl]urea
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-N'-[2-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.576604
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1748195
• LogD (pH = 7.4): 3.1748168
• Log P: 3.1748197
• Molar Refractivity: 91.1324 cm^3
• Polarizability: 34.739414 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.54
• LOG S: -3.63
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7