3-methyl-1-phenylthiourea

• ChemBase ID: 52155
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(C(=S)Nc1ccccc1)C
• Canonical SMILES: CNC(=S)Nc1ccccc1
• InChI: InChI=1S/C8H10N2S/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
• InChIKey: IGEQFPWPMCIYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylthiourea
• IUPAC Traditional name: 1-methyl-3-phenylthiourea
• Synonyms: 1-Methyl-3-phenyl-2-thiourea

Database IDs

• CAS Number: 2724-69-8
• MDL Number: MFCD00022130
• PubChem SID: 162056918
• PubChem CID: 698294

CALCULATED PROPERTIES

• Acid pKa: 9.569053
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9909205
• LogD (pH = 7.4): 1.9881697
• Log P: 1.9909563
• Molar Refractivity: 52.4853 cm^3
• Polarizability: 19.744371 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false