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

Systemtic Name: N-[[[4-(3-methylbutanoylamino)phenyl]carbonylamino]carbamothioyl]octanamide Openeye Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]octanamide CAS Name: N-[[[[4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]hydrazo]-sulfanylidenemethyl]octanamide IUPAC Name: N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]octanamide Traditional Name: N-[[[4-(isovalerylamino)benzoyl]amino]thiocarbamoyl]caprylamide Formula: C21H32N4O3S MolecularWeight: 420.56878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)NC(=O)CC(C)C

Isomeric SMILES

CCCCCCCC(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)NC(=O)CC(C)C

InChI

InChI=1S/C21H32N4O3S/c1-4-5-6-7-8-9-18(26)23-21(29)25-24-20(28)16-10-12-17(13-11-16)22-19(27)14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,22,27)(H,24,28)(H2,23,25,26,29)