5-[({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 82787
• Molecular Formular: C16H14N4O4S2
• Molecular Mass: 390.43676
• Monoisotopic Mass: 390.04564695
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NC(=S)N=S(=O)(c1ccc(cc1)C)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=NC(=S)NC(=O)c1ccc2c(c1)no[n+]2[O-])(=O)C
• InChI: InChI=1S/C16H14N4O4S2/c1-10-3-6-12(7-4-10)26(2,23)19-16(25)17-15(21)11-5-8-14-13(9-11)18-24-20(14)22/h3-9H,1-2H3,(H,17,21,25)
• InChIKey: LWTYZPBPWKPFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]carbamothioyl}amino)carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-{[({[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulphanylidene]amino}carbothioyl)amino]carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00098255
• PubChem SID: 162069906
• PubChem CID: 2779092

CALCULATED PROPERTIES

• Acid pKa: 8.148064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.451087
• LogD (pH = 7.4): 2.382443
• Log P: 2.4826
• Molar Refractivity: 122.807 cm^3
• Polarizability: 39.609653 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true