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

Systemtic Name: N-[[5-chloranyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-benzamide Openeye Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-benzamide CAS Name: N-[[5-chloro-2-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-4-ethoxybenzamide IUPAC Name: N-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide Traditional Name: N-[[5-chloro-2-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-4-ethoxy-benzamide Formula: C25H31ClN4O3S MolecularWeight: 503.05664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)Cl)N3CCN(CC3)C(=O)CC(C)C

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)Cl)N3CCN(CC3)C(=O)CC(C)C

InChI

InChI=1S/C25H31ClN4O3S/c1-4-33-20-8-5-18(6-9-20)24(32)28-25(34)27-21-16-19(26)7-10-22(21)29-11-13-30(14-12-29)23(31)15-17(2)3/h5-10,16-17H,4,11-15H2,1-3H3,(H2,27,28,32,34)