bis(2-(dimethylamino)ethanethioamide) hydrochloride

• ChemBase ID: 269491
• Molecular Formular: C8H21ClN4S2
• Molecular Mass: 272.86214
• Monoisotopic Mass: 272.08961637
• SMILES: C(=S)(CN(C)C)N.C(=S)(CN(C)C)N.Cl
• Canonical SMILES: CN(CC(=S)N)C.CN(CC(=S)N)C.Cl
• InChI: InChI=1S/2C4H10N2S.ClH/c2*1-6(2)3-4(5)7;/h2*3H2,1-2H3,(H2,5,7);1H
• InChIKey: BHENOWRHGQGGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990648
• PubChem SID: 164325401
• PubChem CID: 50988476

CALCULATED PROPERTIES

• Acid pKa: 12.0338125
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5290864
• LogD (pH = 7.4): -2.0306008
• Log P: -0.24892026
• Molar Refractivity: 35.8858 cm^3
• Polarizability: 14.210565 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%