2-(carbamimidoylsulfanyl)ethanimidamide dihydrochloride

• ChemBase ID: 81148
• Molecular Formular: C3H10Cl2N4S
• Molecular Mass: 205.1093
• Monoisotopic Mass: 204.0003227
• SMILES: N=C(SCC(=N)N)N.Cl.Cl
• Canonical SMILES: NC(=N)SCC(=N)N.Cl.Cl
• InChI: InChI=1S/C3H8N4S.2ClH/c4-2(5)1-8-3(6)7;;/h1H2,(H3,4,5)(H3,6,7);2*1H
• InChIKey: LZEGJAKQYJYICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)ethanimidamide dihydrochloride
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)ethanimidamide dihydrochloride
• Synonyms: 2-amino-2-iminoethyl aminomethanimidothioate dihydrochloride

Database IDs

• MDL Number: MFCD00204862
• PubChem SID: 162068267
• PubChem CID: 2776992

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.9860425
• LogD (pH = 7.4): -5.8560047
• Log P: -1.1570045
• Molar Refractivity: 55.6278 cm^3
• Polarizability: 13.10204 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true