N-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-3-bromanyl-4-hexoxy-benzamide

Systemtic Name: N-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-3-bromanyl-4-hexoxy-benzamide Openeye Name: N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-hexoxy-benzamide CAS Name: N-[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]-3-bromo-4-hexoxybenzamide IUPAC Name: N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-hexoxybenzamide Traditional Name: N-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoyl]-3-bromo-4-hexoxy-benzamide Formula: C27H34BrN3O3S MolecularWeight: 560.54616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)N3CCCCCC3)Br

Isomeric SMILES

CCCCCCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC=C2C(=O)N3CCCCCC3)Br

InChI

InChI=1S/C27H34BrN3O3S/c1-2-3-4-11-18-34-24-15-14-20(19-22(24)28)25(32)30-27(35)29-23-13-8-7-12-21(23)26(33)31-16-9-5-6-10-17-31/h7-8,12-15,19H,2-6,9-11,16-18H2,1H3,(H2,29,30,32,35)