methyl 4-[[4-(phenylmethyl)sulfonylpiperazin-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-(phenylmethyl)sulfonylpiperazin-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[(4-benzylsulfonylpiperazine-1-carbothioyl)amino]butanoate CAS Name: 4-[[[4-(phenylmethyl)sulfonyl-1-piperazinyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(4-benzylsulfonylpiperazine-1-carbothioyl)amino]butanoate Traditional Name: 4-[(4-benzylsulfonylpiperazine-1-carbothioyl)amino]butyric acid methyl ester Formula: C17H25N3O4S2 MolecularWeight: 399.5281

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCNC(=S)N1CCN(CC1)S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C17H25N3O4S2/c1-24-16(21)8-5-9-18-17(25)19-10-12-20(13-11-19)26(22,23)14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3,(H,18,25)