N-[(4-hexoxyphenyl)carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[(4-hexoxyphenyl)carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[(4-hexoxyphenyl)carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[(4-hexoxyanilino)-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[(4-hexoxyphenyl)carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[(4-hexoxyphenyl)thiocarbamoyl]-3,5-dinitro-benzamide Formula: C20H22N4O6S MolecularWeight: 446.47688

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O6S/c1-2-3-4-5-10-30-18-8-6-15(7-9-18)21-20(31)22-19(25)14-11-16(23(26)27)13-17(12-14)24(28)29/h6-9,11-13H,2-5,10H2,1H3,(H2,21,22,25,31)