[(4-methylphenyl)methyl]thiourea

• ChemBase ID: 52147
• Molecular Formular: C9H12N2S
• Molecular Mass: 180.26998
• Monoisotopic Mass: 180.07211939
• SMILES: N(C(=S)N)Cc1ccc(cc1)C
• Canonical SMILES: NC(=S)NCc1ccc(cc1)C
• InChI: InChI=1S/C9H12N2S/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
• InChIKey: UNZSYIMZOJHWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl]thiourea
• IUPAC Traditional name: (4-methylphenyl)methylthiourea
• Synonyms: 1-(4-Methylbenzyl)-2-thiourea

Database IDs

• CAS Number: 103854-74-6
• MDL Number: MFCD00060468
• PubChem SID: 162056910
• PubChem CID: 1810724

CALCULATED PROPERTIES

• Acid pKa: 13.052276
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.9876051
• LogD (pH = 7.4): 1.9876043
• Log P: 1.9876063
• Molar Refractivity: 55.684 cm^3
• Polarizability: 21.511395 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false