[2-(methylsulfanyl)phenyl]thiourea

• ChemBase ID: 52160
• Molecular Formular: C8H10N2S2
• Molecular Mass: 198.3084
• Monoisotopic Mass: 198.02854033
• SMILES: N(C(=S)N)c1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1NC(=S)N
• InChI: InChI=1S/C8H10N2S2/c1-12-7-5-3-2-4-6(7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: SFMWWKUSCXABIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methylsulfanyl)phenyl]thiourea
• IUPAC Traditional name: 2-(methylsulfanyl)phenylthiourea
• Synonyms: 1-[2-(Methylthio)phenyl]-2-thiourea

Database IDs

• CAS Number: 59084-10-5
• MDL Number: MFCD00060434
• PubChem SID: 162056923
• PubChem CID: 2760099

CALCULATED PROPERTIES

• Acid pKa: 6.555398
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.360759
• LogD (pH = 7.4): 1.622652
• Log P: 2.3954973
• Molar Refractivity: 60.3475 cm^3
• Polarizability: 22.77634 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false