(E)-but-2-enedioic acid; N-(2-diethylaminoethyl)-3-(phenylsulfonyl)piperidine-1-carbothioamide

Systemtic Name: (E)-but-2-enedioic acid; N-(2-diethylaminoethyl)-3-(phenylsulfonyl)piperidine-1-carbothioamide Openeye Name: 3-(benzenesulfonyl)-N-(2-diethylaminoethyl)piperidine-1-carbothioamide; fumaric acid CAS Name: 3-(benzenesulfonyl)-N-(2-diethylaminoethyl)-1-piperidinecarbothioamide; (E)-2-butenedioic acid IUPAC Name: 3-(benzenesulfonyl)-N-(2-diethylaminoethyl)piperidine-1-carbothioamide; (E)-but-2-enedioic acid Traditional Name: 3-besyl-N-(2-diethylaminoethyl)piperidine-1-carbothioamide; fumaric acid Formula: C22H33N3O6S2 MolecularWeight: 499.64392

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=S)N1CCCC(C1)S(=O)(=O)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCN(CC)CCNC(=S)N1CCCC(C1)S(=O)(=O)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H29N3O2S2.C4H4O4/c1-3-20(4-2)14-12-19-18(24)21-13-8-11-17(15-21)25(22,23)16-9-6-5-7-10-16;5-3(6)1-2-4(7)8/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3,(H,19,24);1-2H,(H,5,6)(H,7,8)/b;2-1+