N-[[5-chloranyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methyl-butanamide

Systemtic Name: N-[[5-chloranyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methyl-butanamide Openeye Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methyl-butanamide CAS Name: N-[[5-chloro-2-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-3-methylbutanamide IUPAC Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide Traditional Name: N-[[5-chloro-2-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-3-methyl-butyramide Formula: C21H31ClN4O2S MolecularWeight: 439.01444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC(=S)NC1=C(C=CC(=C1)Cl)N2CCN(CC2)C(=O)CC(C)C

Isomeric SMILES

CC(C)CC(=O)NC(=S)NC1=C(C=CC(=C1)Cl)N2CCN(CC2)C(=O)CC(C)C

InChI

InChI=1S/C21H31ClN4O2S/c1-14(2)11-19(27)24-21(29)23-17-13-16(22)5-6-18(17)25-7-9-26(10-8-25)20(28)12-15(3)4/h5-6,13-15H,7-12H2,1-4H3,(H2,23,24,27,29)