N-[[[4-[(2,5-dimethylphenyl)amino]-4-oxidanylidene-butanoyl]amino]carbamothioyl]-3-nitro-benzamide

Systemtic Name: N-[[[4-[(2,5-dimethylphenyl)amino]-4-oxidanylidene-butanoyl]amino]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[[[4-(2,5-dimethylanilino)-4-oxo-butanoyl]amino]carbamothioyl]-3-nitro-benzamide CAS Name: N-[[[4-(2,5-dimethylanilino)-1,4-dioxobutyl]hydrazo]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[[4-(2,5-dimethylanilino)-4-keto-butanoyl]amino]thiocarbamoyl]-3-nitro-benzamide Formula: C20H21N5O5S MolecularWeight: 443.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)CCC(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)CCC(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O5S/c1-12-6-7-13(2)16(10-12)21-17(26)8-9-18(27)23-24-20(31)22-19(28)14-4-3-5-15(11-14)25(29)30/h3-7,10-11H,8-9H2,1-2H3,(H,21,26)(H,23,27)(H2,22,24,28,31)