(1S,9S)-6-oxo-N-(pyridin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 219239
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cnccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccnc1
• InChI: InChI=1S/C17H18N4OS/c22-16-5-1-4-15-13-7-12(10-21(15)16)9-20(11-13)17(23)19-14-3-2-6-18-8-14/h1-6,8,12-13H,7,9-11H2,(H,19,23)
• InChIKey: ZDMLSSJRDUBJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-6-oxo-N-(pyridin-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-6-oxo-N-(pyridin-3-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164275149
• PubChem CID: 16409153

CALCULATED PROPERTIES

• Acid pKa: 9.26054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8782908
• LogD (pH = 7.4): 0.9039156
• Log P: 0.9099848
• Molar Refractivity: 97.46 cm^3
• Polarizability: 35.772522 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds