5-{[(phenylcarbamothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82783
• Molecular Formular: C14H10N4O3S
• Molecular Mass: 314.3192
• Monoisotopic Mass: 314.0473612
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)Nc1ccccc1)[O-]
• Canonical SMILES: S=C(NC(=O)c1ccc2c(c1)no[n+]2[O-])Nc1ccccc1
• InChI: InChI=1S/C14H10N4O3S/c19-13(16-14(22)15-10-4-2-1-3-5-10)9-6-7-12-11(8-9)17-21-18(12)20/h1-8H,(H2,15,16,19,22)
• InChIKey: ZUPVFBKQZOCEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(phenylcarbamothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[(phenylcarbamothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-{[(anilinocarbothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097452
• PubChem SID: 162069902
• PubChem CID: 2779083

CALCULATED PROPERTIES

• Acid pKa: 5.546079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.327145
• LogD (pH = 7.4): 1.1722304
• Log P: 2.5984
• Molar Refractivity: 107.2022 cm^3
• Polarizability: 32.302605 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true