6-[({[(4-fluorophenyl)carbamothioyl]amino}imino)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 96065
• Molecular Formular: C14H10FN5O2S
• Molecular Mass: 331.3249032
• Monoisotopic Mass: 331.05392381
• SMILES: [n+]1(c2c(no1)ccc(c2)/C=N/NC(=S)Nc1ccc(cc1)F)[O-]
• Canonical SMILES: S=C(Nc1ccc(cc1)F)N/N=C/c1ccc2c(c1)[n+]([O-])on2
• InChI: InChI=1S/C14H10FN5O2S/c15-10-2-4-11(5-3-10)17-14(23)18-16-8-9-1-6-12-13(7-9)20(21)22-19-12/h1-8H,(H2,17,18,23)
• InChIKey: SXGVQFIEPJOLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[(4-fluorophenyl)carbamothioyl]amino}imino)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-[({[(4-fluorophenyl)carbamothioyl]amino}imino)methyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 6-{2-[(4-fluoroanilino)carbothioyl]carbohydrazonoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD09998132
• PubChem SID: 162082714
• PubChem CID: 5921792

CALCULATED PROPERTIES

• Acid pKa: 9.359126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5549047
• LogD (pH = 7.4): 3.5503707
• Log P: 3.555
• Molar Refractivity: 110.2813 cm^3
• Polarizability: 32.841522 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true