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

• ChemBase ID: 219179
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n12c([C@@H]3CN(C(=S)NC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H17N3OS/c1-14-13(18)15-6-9-5-10(8-15)11-3-2-4-12(17)16(11)7-9/h2-4,9-10H,5-8H2,1H3,(H,14,18)
• InChIKey: MYLYAWRNYSOACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275089
• PubChem CID: 16409096

CALCULATED PROPERTIES

• Acid pKa: 14.356008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.110088594
• LogD (pH = 7.4): 0.11008857
• Log P: 0.11008879
• Molar Refractivity: 78.0585 cm^3
• Polarizability: 28.920706 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds