[4-(methylsulfanyl)phenyl]thiourea

• ChemBase ID: 280279
• Molecular Formular: C8H10N2S2
• Molecular Mass: 198.3084
• Monoisotopic Mass: 198.02854033
• SMILES: C(=S)(Nc1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)NC(=S)N
• InChI: InChI=1S/C8H10N2S2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: VOTIPAXVNVJEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfanyl)phenyl]thiourea
• IUPAC Traditional name: 4-(methylsulfanyl)phenylthiourea
• Synonyms: N-[4-(methylthio)phenyl]thiourea

Database IDs

• MDL Number: MFCD01568651
• PubChem SID: 180665810
• PubChem CID: 1471597

CALCULATED PROPERTIES

• Acid pKa: 9.573065
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.3954625
• LogD (pH = 7.4): 2.392737
• Log P: 2.3954973
• Molar Refractivity: 60.3475 cm^3
• Polarizability: 22.771513 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%