N-(4-carbamothioylphenyl)propanamide

• ChemBase ID: 254515
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(=S)(c1ccc(NC(=O)CC)cc1)N
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C10H12N2OS/c1-2-9(13)12-8-5-3-7(4-6-8)10(11)14/h3-6H,2H2,1H3,(H2,11,14)(H,12,13)
• InChIKey: SPBXADDLMDSLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamothioylphenyl)propanamide
• IUPAC Traditional name: N-(4-carbamothioylphenyl)propanamide
• Synonyms: N-[4-(aminocarbonothioyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD09863286
• PubChem SID: 164310425
• PubChem CID: 25524458

CALCULATED PROPERTIES

• Acid pKa: 12.508635
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.652002
• LogD (pH = 7.4): 1.6520047
• Log P: 1.6520019
• Molar Refractivity: 62.6172 cm^3
• Polarizability: 23.252428 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%