2-(dimethylamino)ethanethioamide

• ChemBase ID: 255747
• Molecular Formular: C4H10N2S
• Molecular Mass: 118.2006
• Monoisotopic Mass: 118.05646933
• SMILES: C(=S)(CN(C)C)N
• Canonical SMILES: CN(CC(=S)N)C
• InChI: InChI=1S/C4H10N2S/c1-6(2)3-4(5)7/h3H2,1-2H3,(H2,5,7)
• InChIKey: GQGHFSJGSKEKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethanethioamide
• IUPAC Traditional name: 2-(dimethylamino)ethanethioamide
• Synonyms: 2-(dimethylamino)ethanethioamide; 2-Dimethylamino-thioacetamide

Database IDs

• CAS Number: 114166-44-8; 27507-28-4
• MDL Number: MFCD00800478
• PubChem SID: 164311657
• PubChem CID: 3032838

CALCULATED PROPERTIES

• Acid pKa: 12.03368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5306945
• LogD (pH = 7.4): -2.0306427
• Log P: -0.24892026
• Molar Refractivity: 35.8858 cm^3
• Polarizability: 14.210565 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%; 97%