(3-chloro-4-methylphenyl)thiourea

• ChemBase ID: 52072
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: N(C(=S)N)c1cc(c(cc1)C)Cl
• Canonical SMILES: NC(=S)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: WOUSOFAZMILXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methylphenyl)thiourea
• IUPAC Traditional name: 3-chloro-4-methylphenylthiourea
• Synonyms: 1-(3-Chloro-4-methylphenyl)-2-thiourea

Database IDs

• CAS Number: 117174-84-2
• MDL Number: MFCD00060443
• PubChem SID: 162056835
• PubChem CID: 2757701

CALCULATED PROPERTIES

• Acid pKa: 9.360772
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.884689
• LogD (pH = 7.4): 2.8802552
• Log P: 2.8847463
• Molar Refractivity: 57.4346 cm^3
• Polarizability: 21.497173 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false