N-[[3-chloranyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide

Systemtic Name: N-[[3-chloranyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide Openeye Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide CAS Name: N-[[3-chloro-4-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-2-thiophenecarboxamide IUPAC Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]thiophene-2-carboxamide Traditional Name: N-[[3-chloro-4-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]thiophene-2-carboxamide Formula: C21H25ClN4O2S2 MolecularWeight: 465.0318

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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=CS3)Cl

Isomeric SMILES

CC(C)CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)NC(=S)NC(=O)C3=CC=CS3)Cl

InChI

InChI=1S/C21H25ClN4O2S2/c1-14(2)12-19(27)26-9-7-25(8-10-26)17-6-5-15(13-16(17)22)23-21(29)24-20(28)18-4-3-11-30-18/h3-6,11,13-14H,7-10,12H2,1-2H3,(H2,23,24,28,29)