3-[(4-methylphenyl)amino]propanethioamide

• ChemBase ID: 256438
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: C(=S)(CCNc1ccc(cc1)C)N
• Canonical SMILES: NC(=S)CCNc1ccc(cc1)C
• InChI: InChI=1S/C10H14N2S/c1-8-2-4-9(5-3-8)12-7-6-10(11)13/h2-5,12H,6-7H2,1H3,(H2,11,13)
• InChIKey: CFOGRYQPLKEQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)amino]propanethioamide
• IUPAC Traditional name: 3-[(4-methylphenyl)amino]propanethioamide
• Synonyms: 3-[(4-methylphenyl)amino]propanethioamide

Database IDs

• MDL Number: MFCD10686891
• PubChem SID: 164312348
• PubChem CID: 28819601

CALCULATED PROPERTIES

• Acid pKa: 12.825597
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5106376
• LogD (pH = 7.4): 1.7531749
• Log P: 1.7573683
• Molar Refractivity: 61.8901 cm^3
• Polarizability: 23.361805 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%