(1S,9R)-6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 194676
• Molecular Formular: C19H18F3N3OS
• Molecular Mass: 393.4259296
• Monoisotopic Mass: 393.11226787
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(C(F)(F)F)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3OS/c20-19(21,22)14-3-1-4-15(8-14)23-18(27)24-9-12-7-13(11-24)16-5-2-6-17(26)25(16)10-12/h1-6,8,12-13H,7,9-11H2,(H,23,27)/t12?,13-/m0/s1
• InChIKey: JOQPWAFSGVNXBP-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9R)-6-oxo-N-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164250586
• PubChem CID: 1748343

CALCULATED PROPERTIES

• Acid pKa: 9.296248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0054398
• LogD (pH = 7.4): 3.0003002
• Log P: 3.0055058
• Molar Refractivity: 105.5906 cm^3
• Polarizability: 37.677917 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds