(1S,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 198985
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: n12c([C@@H]3CN(C(=S)Nc4c(F)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccccc1F
• InChI: InChI=1S/C18H18FN3OS/c19-14-4-1-2-5-15(14)20-18(24)21-9-12-8-13(11-21)16-6-3-7-17(23)22(16)10-12/h1-7,12-13H,8-11H2,(H,20,24)
• InChIKey: MDUBHQXXFVABLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164254895
• PubChem CID: 5303548

CALCULATED PROPERTIES

• Acid pKa: 9.182182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2702734
• LogD (pH = 7.4): 2.2636034
• Log P: 2.2703593
• Molar Refractivity: 99.8333 cm^3
• Polarizability: 36.325397 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds