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

Systemtic Name: N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-4-nitro-benzamide Openeye Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-nitro-benzamide CAS Name: N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]-4-nitrobenzamide IUPAC Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-nitrobenzamide Traditional Name: N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]-4-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=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

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