5-bromanyl-N-[[[4-(butanoylamino)phenyl]carbonylamino]carbamothioyl]-2-phenethyloxy-benzamide

Systemtic Name: 5-bromanyl-N-[[[4-(butanoylamino)phenyl]carbonylamino]carbamothioyl]-2-phenethyloxy-benzamide Openeye Name: 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-phenethyloxy-benzamide CAS Name: 5-bromo-N-[[[oxo-[4-(1-oxobutylamino)phenyl]methyl]hydrazo]-sulfanylidenemethyl]-2-phenethyloxybenzamide IUPAC Name: 5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-phenethyloxybenzamide Traditional Name: 5-bromo-N-[[(4-butyramidobenzoyl)amino]thiocarbamoyl]-2-phenethyloxy-benzamide Formula: C27H27BrN4O4S MolecularWeight: 583.49668

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H27BrN4O4S/c1-2-6-24(33)29-21-12-9-19(10-13-21)25(34)31-32-27(37)30-26(35)22-17-20(28)11-14-23(22)36-16-15-18-7-4-3-5-8-18/h3-5,7-14,17H,2,6,15-16H2,1H3,(H,29,33)(H,31,34)(H2,30,32,35,37)