3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea

• ChemBase ID: 52093
• Molecular Formular: C8H9Cl2N3S
• Molecular Mass: 250.14816
• Monoisotopic Mass: 248.98942366
• SMILES: NNC(=S)NCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: NNC(=S)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H9Cl2N3S/c9-6-2-1-5(3-7(6)10)4-12-8(14)13-11/h1-3H,4,11H2,(H2,12,13,14)
• InChIKey: MVZAMZJSSMCETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea
• IUPAC Traditional name: 3-amino-1-[(3,4-dichlorophenyl)methyl]thiourea
• Synonyms: 4-(3,4-Dichlorobenzyl)-3-thiosemicarbazide

Database IDs

• CAS Number: 206559-55-9
• MDL Number: MFCD00070641
• PubChem SID: 162056856
• PubChem CID: 2758077

CALCULATED PROPERTIES

• Acid pKa: 13.894677
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.376205
• LogD (pH = 7.4): 2.3856764
• Log P: 2.3857985
• Molar Refractivity: 64.7365 cm^3
• Polarizability: 24.922825 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false