3-amino-1-[(4-chlorophenyl)methyl]thiourea

• ChemBase ID: 52318
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: NNC(=S)NCc1ccc(cc1)Cl
• Canonical SMILES: NNC(=S)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClN3S/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
• InChIKey: HFFCGNJADIUIJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(4-chlorophenyl)methyl]thiourea
• IUPAC Traditional name: 3-amino-1-[(4-chlorophenyl)methyl]thiourea
• Synonyms: 4-(4-Chlorobenzyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 6610-36-2
• MDL Number: MFCD00060590
• PubChem SID: 162057081
• PubChem CID: 3400949

CALCULATED PROPERTIES

• Acid pKa: 13.891342
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.7721603
• LogD (pH = 7.4): 1.7816316
• Log P: 1.7817539
• Molar Refractivity: 59.9317 cm^3
• Polarizability: 23.0043 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false