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

• ChemBase ID: 190559
• Molecular Formular: C22H21N3OS
• Molecular Mass: 375.48664
• Monoisotopic Mass: 375.14053331
• SMILES: n12c(C3CN(C(=S)Nc4c5c(ccc4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3OS/c26-21-10-4-9-20-17-11-15(13-25(20)21)12-24(14-17)22(27)23-19-8-3-6-16-5-1-2-7-18(16)19/h1-10,15,17H,11-14H2,(H,23,27)
• InChIKey: IUVMARZZCXRKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246469
• PubChem CID: 16397558

CALCULATED PROPERTIES

• Acid pKa: 9.332737
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1170733
• LogD (pH = 7.4): 3.1123455
• Log P: 3.117134
• Molar Refractivity: 116.0671 cm^3
• Polarizability: 44.236042 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