1-(3-methylphenyl)-3-(2-sulfanylphenyl)thiourea

• ChemBase ID: 83952
• Molecular Formular: C14H14N2S2
• Molecular Mass: 274.40436
• Monoisotopic Mass: 274.05984046
• SMILES: N(c1ccccc1S)C(=S)Nc1cc(ccc1)C
• Canonical SMILES: S=C(Nc1ccccc1S)Nc1cccc(c1)C
• InChI: InChI=1S/C14H14N2S2/c1-10-5-4-6-11(9-10)15-14(18)16-12-7-2-3-8-13(12)17/h2-9,17H,1H3,(H2,15,16,18)
• InChIKey: FRYOZNWQIDIWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-3-(2-sulfanylphenyl)thiourea
• IUPAC Traditional name: 1-(3-methylphenyl)-3-(2-sulfanylphenyl)thiourea
• Synonyms: N-(2-mercaptophenyl)-N'-(3-methylphenyl)thiourea

Database IDs

• MDL Number: MFCD00831471
• PubChem SID: 162071068
• PubChem CID: 2781171

CALCULATED PROPERTIES

• Acid pKa: 6.4105844
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 4.566724
• LogD (pH = 7.4): 3.6484385
• Log P: 4.6151533
• Molar Refractivity: 87.0947 cm^3
• Polarizability: 32.323475 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true