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

• ChemBase ID: 190818
• Molecular Formular: C13H19N3S
• Molecular Mass: 249.37506
• Monoisotopic Mass: 249.12996862
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)NCC)(C)C
• Canonical SMILES: CCNC(=S)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C13H19N3S/c1-5-14-12(17)16-9-6-8-11(13(8,3)4)10(9)7(2)15-16/h8,11H,5-6H2,1-4H3,(H,14,17)/t8-,11-/m1/s1
• InChIKey: FWWZFUCBOADTRX-LDYMZIIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246728
• PubChem CID: 1755593

CALCULATED PROPERTIES

• Acid pKa: 16.874882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8900034
• LogD (pH = 7.4): 1.8900062
• Log P: 1.8900062
• Molar Refractivity: 74.5505 cm^3
• Polarizability: 28.427683 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