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

• ChemBase ID: 182065
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n12c([C@@H]3CN(C(=S)NCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H19N3OS/c1-2-15-14(19)16-7-10-6-11(9-16)12-4-3-5-13(18)17(12)8-10/h3-5,10-11H,2,6-9H2,1H3,(H,15,19)/t10?,11-/m0/s1
• InChIKey: QRLBDZQGCVWTOP-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237975
• PubChem CID: 765003

CALCULATED PROPERTIES

• Acid pKa: 14.260954
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4668965
• LogD (pH = 7.4): 0.46689647
• Log P: 0.46689674
• Molar Refractivity: 82.8071 cm^3
• Polarizability: 30.762707 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