[(4-chlorophenyl)methyl]thiourea

• ChemBase ID: 52319
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: N(C(=S)N)Cc1ccc(cc1)Cl
• Canonical SMILES: NC(=S)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
• InChIKey: CRHPDONOCLCOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24827-37-0
• MDL Number: MFCD00060466
• PubChem SID: 162057082
• PubChem CID: 3647757

CALCULATED PROPERTIES

• Acid pKa: 13.062539
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.0782285
• LogD (pH = 7.4): 2.0782275
• Log P: 2.0782297
• Molar Refractivity: 55.4476 cm^3
• Polarizability: 21.573898 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false