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

• ChemBase ID: 219898
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: n12c([C@@H]3CN(C(=S)NCCOC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COCCNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H21N3O2S/c1-20-6-5-16-15(21)17-8-11-7-12(10-17)13-3-2-4-14(19)18(13)9-11/h2-4,11-12H,5-10H2,1H3,(H,16,21)
• InChIKey: MKSDTKWEEMIEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275808
• PubChem CID: 17571770

CALCULATED PROPERTIES

• Acid pKa: 14.197318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06311303
• LogD (pH = 7.4): 0.06311299
• Log P: 0.06311328
• Molar Refractivity: 89.102 cm^3
• Polarizability: 33.29924 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds