3-(dimethylamino)propanethioamide hydrochloride

• ChemBase ID: 256435
• Molecular Formular: C5H13ClN2S
• Molecular Mass: 168.68812
• Monoisotopic Mass: 168.04879711
• SMILES: C(=S)(CCN(C)C)N.Cl
• Canonical SMILES: CN(CCC(=S)N)C.Cl
• InChI: InChI=1S/C5H12N2S.ClH/c1-7(2)4-3-5(6)8;/h3-4H2,1-2H3,(H2,6,8);1H
• InChIKey: HBMJCGSHZCTAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)propanethioamide hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)propanethioamide hydrochloride
• Synonyms: 3-(dimethylamino)propanethioamide hydrochloride

Database IDs

• MDL Number: MFCD10686889
• PubChem SID: 164312345
• PubChem CID: 18941118

CALCULATED PROPERTIES

• Acid pKa: 12.828227
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.3585625
• LogD (pH = 7.4): -1.9782616
• Log P: -0.011907519
• Molar Refractivity: 40.5852 cm^3
• Polarizability: 16.055038 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%