5-bromanyl-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-phenethyloxy-benzamide

Systemtic Name: 5-bromanyl-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-phenethyloxy-benzamide Openeye Name: 5-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-phenethyloxy-benzamide CAS Name: 5-bromo-N-[[4-[(3-methyl-1-oxobutyl)amino]anilino]-sulfanylidenemethyl]-2-phenethyloxybenzamide IUPAC Name: 5-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]-2-phenethyloxybenzamide Traditional Name: 5-bromo-N-[[4-(isovalerylamino)phenyl]thiocarbamoyl]-2-phenethyloxy-benzamide Formula: C27H28BrN3O3S MolecularWeight: 554.49852

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCC3=CC=CC=C3

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C=CC(=C2)Br)OCCC3=CC=CC=C3

InChI

InChI=1S/C27H28BrN3O3S/c1-18(2)16-25(32)29-21-9-11-22(12-10-21)30-27(35)31-26(33)23-17-20(28)8-13-24(23)34-15-14-19-6-4-3-5-7-19/h3-13,17-18H,14-16H2,1-2H3,(H,29,32)(H2,30,31,33,35)