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

• ChemBase ID: 190182
• Molecular Formular: C18H21N3S
• Molecular Mass: 311.44444
• Monoisotopic Mass: 311.14561869
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)NCc1ccccc1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=S)NCc1ccccc1
• InChI: InChI=1S/C18H21N3S/c1-11-15-14(9-13-16(15)18(13,2)3)21(20-11)17(22)19-10-12-7-5-4-6-8-12/h4-8,13,16H,9-10H2,1-3H3,(H,19,22)/t13-,16-/m1/s1
• InChIKey: ZQNSQMGDJWGYOI-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246092
• PubChem CID: 905018

CALCULATED PROPERTIES

• Acid pKa: 16.842442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2576685
• LogD (pH = 7.4): 3.2576714
• Log P: 3.2576714
• Molar Refractivity: 94.4145 cm^3
• Polarizability: 36.1993 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds