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

Systemtic Name: N-[[3-chloranyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenyl-benzamide Openeye Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenyl-benzamide CAS Name: N-[[3-chloro-4-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-4-phenylbenzamide IUPAC Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-phenylbenzamide Traditional Name: N-[[3-chloro-4-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-4-phenyl-benzamide Formula: C29H31ClN4O2S MolecularWeight: 535.10004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)Cl

Isomeric SMILES

CC(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)Cl

InChI

InChI=1S/C29H31ClN4O2S/c1-20(2)18-27(35)34-16-14-33(15-17-34)26-13-12-24(19-25(26)30)31-29(37)32-28(36)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,19-20H,14-18H2,1-2H3,(H2,31,32,36,37)