N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-3,5-dinitro-benzamide

Systemtic Name: N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]-3,5-dinitro-benzamide Openeye Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3,5-dinitro-benzamide CAS Name: N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]-3,5-dinitrobenzamide IUPAC Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-3,5-dinitrobenzamide Traditional Name: N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]-3,5-dinitro-benzamide Formula: C20H20N6O7S MolecularWeight: 488.4738

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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-])[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-])[N+](=O)[O-]

InChI

InChI=1S/C20H20N6O7S/c1-11(2)7-17(27)21-14-5-3-12(4-6-14)19(29)23-24-20(34)22-18(28)13-8-15(25(30)31)10-16(9-13)26(32)33/h3-6,8-11H,7H2,1-2H3,(H,21,27)(H,23,29)(H2,22,24,28,34)