(3-methylphenyl)thiourea

• ChemBase ID: 52157
• Molecular Formular: C8H10N2S
• Molecular Mass: 166.2434
• Monoisotopic Mass: 166.05646933
• SMILES: N(C(=S)N)c1cc(ccc1)C
• Canonical SMILES: NC(=S)Nc1cccc(c1)C
• InChI: InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
• InChIKey: JODPVHLKQIOIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)thiourea
• IUPAC Traditional name: 3-methylphenylthiourea
• Synonyms: 1-(3-Methylphenyl)-2-thiourea; m-Tolyl-thiourea

Database IDs

• CAS Number: 621-40-9
• MDL Number: MFCD00060451
• PubChem SID: 162056920
• PubChem CID: 701727

CALCULATED PROPERTIES

• Acid pKa: 9.546739
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.2806644
• LogD (pH = 7.4): 2.2777693
• Log P: 2.2807016
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 19.66343 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 120-122°C
• Hydrophobicity(logP): 1.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%