N-[[5-chloranyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethyl-benzamide

Systemtic Name: N-[[5-chloranyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethyl-benzamide Openeye Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethyl-benzamide CAS Name: N-[[5-chloro-2-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-3,4-dimethylbenzamide IUPAC Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dimethylbenzamide Traditional Name: N-[[5-chloro-2-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-3,4-dimethyl-benzamide Formula: C25H31ClN4O2S MolecularWeight: 487.05724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)Cl)N3CCN(CC3)C(=O)CC(C)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)Cl)N3CCN(CC3)C(=O)CC(C)C)C

InChI

InChI=1S/C25H31ClN4O2S/c1-16(2)13-23(31)30-11-9-29(10-12-30)22-8-7-20(26)15-21(22)27-25(33)28-24(32)19-6-5-17(3)18(4)14-19/h5-8,14-16H,9-13H2,1-4H3,(H2,27,28,32,33)