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

• ChemBase ID: 193879
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n12c([C@@H]3CN(C(=S)NCC=C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: C=CCNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H19N3OS/c1-2-6-16-15(20)17-8-11-7-12(10-17)13-4-3-5-14(19)18(13)9-11/h2-5,11-12H,1,6-10H2,(H,16,20)
• InChIKey: UUSNTIGQBXXETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249789
• PubChem CID: 1798103

CALCULATED PROPERTIES

• Acid pKa: 14.144022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.84133834
• LogD (pH = 7.4): 0.8413383
• Log P: 0.84133863
• Molar Refractivity: 87.2212 cm^3
• Polarizability: 32.36519 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds