4-(dimethylamino)butanethioamide

• ChemBase ID: 263364
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: C(=S)(N)CCCN(C)C
• Canonical SMILES: CN(CCCC(=S)N)C
• InChI: InChI=1S/C6H14N2S/c1-8(2)5-3-4-6(7)9/h3-5H2,1-2H3,(H2,7,9)
• InChIKey: KBMBGWFRNOQLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butanethioamide
• IUPAC Traditional name: 4-(dimethylamino)butanethioamide
• Synonyms: 4-(dimethylamino)butanethioamide

Database IDs

• MDL Number: MFCD09927765
• PubChem SID: 164319274
• PubChem CID: 13121960

CALCULATED PROPERTIES

• Acid pKa: 13.007669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.13281
• LogD (pH = 7.4): -1.9540192
• Log P: 0.2767537
• Molar Refractivity: 45.3402 cm^3
• Polarizability: 17.901423 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.299

Product Information

• Purity: 95%