(9S)-N-[1-(4-fluorophenyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 203707
• Molecular Formular: C20H22FN3OS
• Molecular Mass: 371.4715832
• Monoisotopic Mass: 371.14676156
• SMILES: n12c(C3CN(C(=S)NC(c4ccc(cc4)F)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc(cc1)C(NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C20H22FN3OS/c1-13(15-5-7-17(21)8-6-15)22-20(26)23-10-14-9-16(12-23)18-3-2-4-19(25)24(18)11-14/h2-8,13-14,16H,9-12H2,1H3,(H,22,26)
• InChIKey: MOOSSKUDJRRRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259617
• PubChem CID: 16400881

CALCULATED PROPERTIES

• Acid pKa: 14.045201
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3938386
• LogD (pH = 7.4): 2.3938384
• Log P: 2.393839
• Molar Refractivity: 107.3063 cm^3
• Polarizability: 40.005314 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds