N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-3-nitro-benzamide

Systemtic Name: N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitro-benzamide CAS Name: N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]-3-nitro-benzamide Formula: C20H21N5O5S MolecularWeight: 443.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)NNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

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