2-(dimethylamino)ethanethioamide hydrochloride

• ChemBase ID: 289112
• Molecular Formular: C4H11ClN2S
• Molecular Mass: 154.66154
• Monoisotopic Mass: 154.03314704
• SMILES: S=C(N)CN(C)C.Cl
• Canonical SMILES: CN(CC(=S)N)C.Cl
• InChI: InChI=1S/C4H10N2S.ClH/c1-6(2)3-4(5)7;/h3H2,1-2H3,(H2,5,7);1H
• InChIKey: OQANDCSWKZVVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27366-72-9
• MDL Number: MFCD00082925
• PubChem SID: 180674643
• PubChem CID: 13121932

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

Product Information

• Purity: 95+%; 98%