1-carbamimidamido-N-(2-sulfanylphenyl)methanimidamide hydrochloride

• ChemBase ID: 85352
• Molecular Formular: C8H12ClN5S
• Molecular Mass: 245.73238
• Monoisotopic Mass: 245.05019409
• SMILES: N(C(=N)Nc1ccccc1S)C(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccccc1S.Cl
• InChI: InChI=1S/C8H11N5S.ClH/c9-7(10)13-8(11)12-5-3-1-2-4-6(5)14;/h1-4,14H,(H6,9,10,11,12,13);1H
• InChIKey: BMGGNODBBMNANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-sulfanylphenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2-sulfanylphenyl)methanimidamide hydrochloride
• Synonyms: {[imino(2-mercaptoanilino)methyl]amino}methanimidamide hydrochloride

Database IDs

• MDL Number: MFCD00203367
• PubChem SID: 162072468
• PubChem CID: 2795306

CALCULATED PROPERTIES

• Acid pKa: 5.018514
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): -1.3137364
• LogD (pH = 7.4): -0.2420636
• Log P: 1.10525
• Molar Refractivity: 80.9162 cm^3
• Polarizability: 21.92014 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false