3-[(2-carbamoylethyl)sulfanyl]propanamide

• ChemBase ID: 82938
• Molecular Formular: C6H12N2O2S
• Molecular Mass: 176.23668
• Monoisotopic Mass: 176.06194863
• SMILES: O=C(CCSCCC(=O)N)N
• Canonical SMILES: NC(=O)CCSCCC(=O)N
• InChI: InChI=1S/C6H12N2O2S/c7-5(9)1-3-11-4-2-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)
• InChIKey: GNAYFTGREAJJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carbamoylethyl)sulfanyl]propanamide
• IUPAC Traditional name: 3-[(2-carbamoylethyl)sulfanyl]propanamide
• Synonyms: 3-[(3-amino-3-oxopropyl)thio]propanamide

Database IDs

• CAS Number: 5459-10-9
• MDL Number: MFCD00219841
• PubChem SID: 162070057
• PubChem CID: 79567

CALCULATED PROPERTIES

• Acid pKa: 16.019838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1678697
• LogD (pH = 7.4): -1.1678696
• Log P: -1.1678696
• Molar Refractivity: 44.2025 cm^3
• Polarizability: 17.319221 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true