N-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C21H21N5O6S MolecularWeight: 471.48634

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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-])[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-])[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O6S/c27-19(15-11-17(25(29)30)13-18(12-15)26(31)32)23-21(33)22-16-7-5-14(6-8-16)20(28)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H2,22,23,27,33)