N-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-2-nitro-benzamide

Systemtic Name: N-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-2-nitro-benzamide Openeye Name: N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitro-benzamide CAS Name: N-[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]-2-nitrobenzamide IUPAC Name: N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide Traditional Name: N-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoyl]-2-nitro-benzamide Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O4S/c26-19(17-7-3-4-8-18(17)25(28)29)23-21(30)22-16-11-9-15(10-12-16)20(27)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-14H2,(H2,22,23,26,30)