3-phenylpropanethioamide

• ChemBase ID: 262111
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: C(=S)(N)CCc1ccccc1
• Canonical SMILES: NC(=S)CCc1ccccc1
• InChI: InChI=1S/C9H11NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
• InChIKey: LDFXFTLANQXFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropanethioamide
• IUPAC Traditional name: 3-phenylpropanethioamide
• Synonyms: 3-phenylpropanethioamide

Database IDs

• MDL Number: MFCD03150864
• PubChem SID: 164318021
• PubChem CID: 5150735

CALCULATED PROPERTIES

• Acid pKa: 12.952117
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.1384714
• LogD (pH = 7.4): 2.1384726
• Log P: 2.1384897
• Molar Refractivity: 51.7797 cm^3
• Polarizability: 20.485245 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%