2-aminoethanethioamide hydrochloride

• ChemBase ID: 246130
• Molecular Formular: C2H7ClN2S
• Molecular Mass: 126.60838
• Monoisotopic Mass: 126.00184691
• SMILES: C(=S)(N)CN.Cl
• Canonical SMILES: NCC(=S)N.Cl
• InChI: InChI=1S/C2H6N2S.ClH/c3-1-2(4)5;/h1,3H2,(H2,4,5);1H
• InChIKey: COPVWNNFTVZFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoethanethioamide hydrochloride
• IUPAC Traditional name: 2-aminoethanethioamide hydrochloride
• Synonyms: 2-aminoethanethioamide hydrochloride

Database IDs

• MDL Number: MFCD23144226
• PubChem SID: 164302040
• PubChem CID: 13760556

CALCULATED PROPERTIES

• Acid pKa: 12.141016
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -4.034538
• LogD (pH = 7.4): -3.0186024
• Log P: -1.0645486
• Molar Refractivity: 25.8165 cm^3
• Polarizability: 10.518266 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.287

Product Information

• Purity: 95%