(1S,9S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 194466
• Molecular Formular: C19H17ClF3N3OS
• Molecular Mass: 427.8709896
• Monoisotopic Mass: 427.07329552
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(C(F)(F)F)ccc4Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H17ClF3N3OS/c20-14-5-4-13(19(21,22)23)7-15(14)24-18(28)25-8-11-6-12(10-25)16-2-1-3-17(27)26(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,24,28)/t11?,12-/m0/s1
• InChIKey: CRFOFYRSIBPBIW-KIYNQFGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC Traditional name: (1S,9S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

Database IDs

• PubChem SID: 164250376
• PubChem CID: 1256192

CALCULATED PROPERTIES

• Acid pKa: 9.125723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6094527
• LogD (pH = 7.4): 3.601866
• Log P: 3.6095505
• Molar Refractivity: 110.3954 cm^3
• Polarizability: 39.627968 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