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

Systemtic Name: N-[(4-heptoxyphenyl)carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[(4-heptoxyphenyl)carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[(4-heptoxyanilino)-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[(4-heptoxyphenyl)carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[(4-heptoxyphenyl)thiocarbamoyl]-3,5-dinitro-benzamide Formula: C21H24N4O6S MolecularWeight: 460.50346

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O6S/c1-2-3-4-5-6-11-31-19-9-7-16(8-10-19)22-21(32)23-20(26)15-12-17(24(27)28)14-18(13-15)25(29)30/h7-10,12-14H,2-6,11H2,1H3,(H2,22,23,26,32)