1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea

• ChemBase ID: 231141
• Molecular Formular: C14H13Cl2N3S
• Molecular Mass: 326.24412
• Monoisotopic Mass: 325.02072379
• SMILES: C(=S)(N(Cc1ccccc1)N)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: S=C(N(Cc1ccccc1)N)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H13Cl2N3S/c15-12-7-6-11(8-13(12)16)18-14(20)19(17)9-10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,20)
• InChIKey: CSZPZXHGANOWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea
• IUPAC Traditional name: 1-amino-1-benzyl-3-(3,4-dichlorophenyl)thiourea
• Synonyms: 1-benzyl-N-(3,4-dichlorophenyl)hydrazinecarbothioamide

Database IDs

• MDL Number: MFCD03960524
• PubChem SID: 164287051
• PubChem CID: 2374189

CALCULATED PROPERTIES

• Acid pKa: 9.217827
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.613112
• LogD (pH = 7.4): 4.620638
• Log P: 4.6270432
• Molar Refractivity: 91.1916 cm^3
• Polarizability: 34.492043 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.273

Product Information

• Purity: 95%