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

• ChemBase ID: 95920
• Molecular Formular: C15H9F3N4O3S
• Molecular Mass: 382.3171696
• Monoisotopic Mass: 382.03474583
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)Nc1cc(ccc1)C(F)(F)F)[O-]
• Canonical SMILES: S=C(NC(=O)c1ccc2c(c1)no[n+]2[O-])Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H9F3N4O3S/c16-15(17,18)9-2-1-3-10(7-9)19-14(26)20-13(23)8-4-5-12-11(6-8)21-25-22(12)24/h1-7H,(H2,19,20,23,26)
• InChIKey: FADVRQBUWRNKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-[({[3-(trifluoromethyl)anilino]carbothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097451
• PubChem SID: 162082569
• PubChem CID: 2780646

CALCULATED PROPERTIES

• Acid pKa: 5.43056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1542695
• LogD (pH = 7.4): 2.0174994
• Log P: 3.4812
• Molar Refractivity: 113.1759 cm^3
• Polarizability: 33.472298 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true