3-(5-chloropentyl)-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase ID: 81186
• Molecular Formular: C13H19ClN2OS
• Molecular Mass: 286.82076
• Monoisotopic Mass: 286.09066192
• SMILES: N(c1c(cccc1)SC)C(=O)NCCCCCCl
• Canonical SMILES: ClCCCCCNC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C13H19ClN2OS/c1-18-12-8-4-3-7-11(12)16-13(17)15-10-6-2-5-9-14/h3-4,7-8H,2,5-6,9-10H2,1H3,(H2,15,16,17)
• InChIKey: GJHBZMUGCTXQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropentyl)-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-(5-chloropentyl)-1-[2-(methylsulfanyl)phenyl]urea
• Synonyms: N-(5-chloropentyl)-N'-[2-(methylthio)phenyl]urea

Database IDs

• MDL Number: MFCD02089588
• PubChem SID: 162068305
• PubChem CID: 2777032

CALCULATED PROPERTIES

• Acid pKa: 12.594718
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4156847
• LogD (pH = 7.4): 3.415682
• Log P: 3.4156847
• Molar Refractivity: 80.7076 cm^3
• Polarizability: 30.417774 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true