(carbamimidoylsulfanyl)(phenyl)methanone hydrochloride

• ChemBase ID: 37498
• Molecular Formular: C8H9ClN2OS
• Molecular Mass: 216.68786
• Monoisotopic Mass: 216.0124116
• SMILES: NC(=N)SC(=O)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)SC(=N)N.Cl
• InChI: InChI=1S/C8H8N2OS.ClH/c9-8(10)12-7(11)6-4-2-1-3-5-6;/h1-5H,(H3,9,10);1H
• InChIKey: AQLADZQAEAWYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carbamimidoylsulfanyl)(phenyl)methanone hydrochloride
• IUPAC Traditional name: (carbamimidoylsulfanyl)(phenyl)methanone hydrochloride
• Synonyms: Benzoyl imidothiocarbamate hydrochloride

Database IDs

• MDL Number: MFCD00196575
• PubChem SID: 161000805
• PubChem CID: 45048068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4628608
• LogD (pH = 7.4): 0.3393731
• Log P: 1.9212333
• Molar Refractivity: 60.4666 cm^3
• Polarizability: 19.030935 Å^3
• Polar Surface Area: 66.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false