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

Systemtic Name: 3-bromanyl-4-methyl-N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]benzamide Openeye Name: 3-bromo-4-methyl-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide CAS Name: 3-bromo-4-methyl-N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]benzamide IUPAC Name: 3-bromo-4-methyl-N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]benzamide Traditional Name: 3-bromo-N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]-4-methyl-benzamide Formula: C21H23BrN4O3S MolecularWeight: 491.40132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)NC(=O)CC(C)C)Br

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)NNC(=O)C2=CC=C(C=C2)NC(=O)CC(C)C)Br

InChI

InChI=1S/C21H23BrN4O3S/c1-12(2)10-18(27)23-16-8-6-14(7-9-16)20(29)25-26-21(30)24-19(28)15-5-4-13(3)17(22)11-15/h4-9,11-12H,10H2,1-3H3,(H,23,27)(H,25,29)(H2,24,26,28,30)