[2-(methylsulfanyl)phenyl]urea

• ChemBase ID: 250381
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: C(=O)(Nc1c(SC)cccc1)N
• Canonical SMILES: CSc1ccccc1NC(=O)N
• InChI: InChI=1S/C8H10N2OS/c1-12-7-5-3-2-4-6(7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: XBIAZZVLCDPNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 2-(methylsulfanyl)phenylurea
• Synonyms: N-[2-(methylthio)phenyl]urea

Database IDs

• CAS Number: 90007-01-5
• MDL Number: MFCD01860242
• PubChem SID: 164306291
• PubChem CID: 819562

CALCULATED PROPERTIES

• Acid pKa: 12.73461
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5056278
• LogD (pH = 7.4): 1.5056258
• Log P: 1.5056278
• Molar Refractivity: 52.3566 cm^3
• Polarizability: 19.388912 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%