(2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

• ChemBase ID: 190908
• Molecular Formular: C17H25N3S
• Molecular Mass: 303.4655
• Monoisotopic Mass: 303.17691882
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)NC1CCCCC1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=S)NC1CCCCC1
• InChI: InChI=1S/C17H25N3S/c1-10-14-13(9-12-15(14)17(12,2)3)20(19-10)16(21)18-11-7-5-4-6-8-11/h11-12,15H,4-9H2,1-3H3,(H,18,21)/t12-,15-/m1/s1
• InChIKey: KRDBHIPSZWLZKN-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide
• IUPAC Traditional name: (2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide

Database IDs

• PubChem SID: 164246818
• PubChem CID: 905540

CALCULATED PROPERTIES

• Acid pKa: 16.96614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3324661
• LogD (pH = 7.4): 3.3324687
• Log P: 3.3324687
• Molar Refractivity: 90.8161 cm^3
• Polarizability: 35.0711 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds