N-[(dimethylamino)methylidene]ethanethioamide

• ChemBase ID: 81132
• Molecular Formular: C5H10N2S
• Molecular Mass: 130.2113
• Monoisotopic Mass: 130.05646933
• SMILES: N(=C\N(C)C)/C(=S)C
• Canonical SMILES: CN(/C=N/C(=S)C)C
• InChI: InChI=1S/C5H10N2S/c1-5(8)6-4-7(2)3/h4H,1-3H3
• InChIKey: BLYUAWRGHVHTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethylamino)methylidene]ethanethioamide
• IUPAC Traditional name: N-[(dimethylamino)methylidene]ethanethioamide
• Synonyms: N1-[(dimethylamino)methylidene]ethanethioamide

Database IDs

• MDL Number: MFCD00120518
• PubChem SID: 162068251
• PubChem CID: 2776966

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.04566536
• LogD (pH = 7.4): -0.043229964
• Log P: -0.043198824
• Molar Refractivity: 39.5807 cm^3
• Polarizability: 15.259779 Å^3
• Polar Surface Area: 15.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.742697
• H Acceptors: 2
• H Donor: 0