(E)-but-2-enedioic acid; ethyl N-[1-[4-[3,4-bis(fluoranyl)phenoxy]butyl]piperidin-4-yl]-N-methyl-N'-phenyl-carbamimidothioate

Systemtic Name: (E)-but-2-enedioic acid; ethyl N-[1-[4-[3,4-bis(fluoranyl)phenoxy]butyl]piperidin-4-yl]-N-methyl-N'-phenyl-carbamimidothioate Openeye Name: 1-[1-[4-(3,4-difluorophenoxy)butyl]-4-piperidyl]-2-ethyl-1-methyl-3-phenyl-isothiourea; fumaric acid CAS Name: (E)-2-butenedioic acid; N-[1-[4-(3,4-difluorophenoxy)butyl]-4-piperidinyl]-N-methyl-N'-phenylcarbamimidothioic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-N'-phenylcarbamimidothioate Traditional Name: 1-[1-[4-(3,4-difluorophenoxy)butyl]-4-piperidyl]-2-ethyl-1-methyl-3-phenyl-isothiourea; fumaric acid Formula: C29H37F2N3O5S MolecularWeight: 577.682986

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=NC1=CC=CC=C1)N(C)C2CCN(CC2)CCCCOC3=CC(=C(C=C3)F)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCSC(=NC1=CC=CC=C1)N(C)C2CCN(CC2)CCCCOC3=CC(=C(C=C3)F)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H33F2N3OS.C4H4O4/c1-3-32-25(28-20-9-5-4-6-10-20)29(2)21-13-16-30(17-14-21)15-7-8-18-31-22-11-12-23(26)24(27)19-22;5-3(6)1-2-4(7)8/h4-6,9-12,19,21H,3,7-8,13-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+