(E)-but-2-enedioate; N-(1-phenethylpiperidin-4-yl)-N-phenyl-propanethioamide

Systemtic Name: (E)-but-2-enedioate; N-(1-phenethylpiperidin-4-yl)-N-phenyl-propanethioamide Openeye Name: (E)-but-2-enedioate; N-(1-phenethyl-4-piperidyl)-N-phenyl-propanethioamide CAS Name: (E)-2-butenedioate; N-(1-phenethyl-4-piperidinyl)-N-phenylpropanethioamide IUPAC Name: (E)-but-2-enedioate; N-(1-phenethylpiperidin-4-yl)-N-phenylpropanethioamide Traditional Name: N-(1-phenethyl-4-piperidyl)-N-phenyl-thiopropionamide fumarate Formula: C26H30N2O4S-2 MolecularWeight: 466.5924

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=S)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCC(=S)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C22H28N2S.C4H4O4/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;5-3(6)1-2-4(7)8/h3-12,21H,2,13-18H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+