(5-chloro-2-methylphenyl)thiourea

• ChemBase ID: 52074
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: N(C(=S)N)c1c(ccc(c1)Cl)C
• Canonical SMILES: Cc1ccc(cc1NC(=S)N)Cl
• InChI: InChI=1S/C8H9ClN2S/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: VCAAMKSMNMYWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methylphenyl)thiourea
• IUPAC Traditional name: 5-chloro-2-methylphenylthiourea
• Synonyms: 1-(5-Chloro-2-methylphenyl)-2-thiourea

Database IDs

• CAS Number: 72806-61-2
• MDL Number: MFCD00060444
• PubChem SID: 162056837
• PubChem CID: 2757703

CALCULATED PROPERTIES

• Acid pKa: 9.337546
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.884686
• LogD (pH = 7.4): 2.8800101
• Log P: 2.8847463
• Molar Refractivity: 57.4346 cm^3
• Polarizability: 21.494858 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false