1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea

• ChemBase ID: 565786
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C(=O)(Nc1c(nccc1)O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(Nc1cccnc1O)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3O2S/c19-14-13(8-4-9-16-14)18-15(20)17-10-5-11-21-12-6-2-1-3-7-12/h4,8-9,12H,1-3,5-7,10-11H2,(H,16,19)(H2,17,18,20)
• InChIKey: LWXWXFKKAUEQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxypyridin-3-yl)urea
• Synonyms: N-[3-(cyclohexylthio)propyl]-N'-(2-hydroxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458081
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7741725
• LogD (pH = 7.4): 2.7738843
• Log P: 2.7742574
• Molar Refractivity: 87.5818 cm^3
• Polarizability: 33.12952 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -3.45
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6