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

• ChemBase ID: 219891
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: n12c([C@@H]3CN(C(=S)NCCN(CC)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCN(CCNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CC
• InChI: InChI=1S/C18H28N4OS/c1-3-20(4-2)9-8-19-18(24)21-11-14-10-15(13-21)16-6-5-7-17(23)22(16)12-14/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,19,24)
• InChIKey: ZFRWBAPZYHMBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275801
• PubChem CID: 17571766

CALCULATED PROPERTIES

• Acid pKa: 14.222545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3800113
• LogD (pH = 7.4): -0.80762994
• Log P: 0.84234923
• Molar Refractivity: 105.5748 cm^3
• Polarizability: 39.660435 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds