(4-chloro-2-methylphenyl)thiourea

• ChemBase ID: 52073
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: N(C(=S)N)c1c(cc(cc1)Cl)C
• Canonical SMILES: NC(=S)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H9ClN2S/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
• InChIKey: ZTEGMOSORJUJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63980-71-2
• MDL Number: MFCD00060454
• PubChem SID: 162056836
• PubChem CID: 2757702

CALCULATED PROPERTIES

• Acid pKa: 9.520714
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.8847067
• LogD (pH = 7.4): 2.8816333
• Log P: 2.8847463
• Molar Refractivity: 57.4346 cm^3
• Polarizability: 21.49388 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false