O-[1-(3-methoxy-4-oxidanyl-phenyl)-6-phenyl-hexan-3-yl] N-phenethylcarbamothioate

Systemtic Name: O-[1-(3-methoxy-4-oxidanyl-phenyl)-6-phenyl-hexan-3-yl] N-phenethylcarbamothioate Openeye Name: O-[1-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]-4-phenyl-butyl] N-phenethylcarbamothioate CAS Name: N-phenethylcarbamothioic acid O-[1-(4-hydroxy-3-methoxyphenyl)-6-phenylhexan-3-yl] ester IUPAC Name: O-[1-(4-hydroxy-3-methoxyphenyl)-6-phenylhexan-3-yl] N-phenethylcarbamothioate Traditional Name: N-phenethylthiocarbamic acid O-(1-homovanillyl-4-phenyl-butyl) ester Formula: C28H33NO3S MolecularWeight: 463.63152

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CCC(CCCC2=CC=CC=C2)OC(=S)NCCC3=CC=CC=C3)O

Isomeric SMILES

COC1=C(C=CC(=C1)CCC(CCCC2=CC=CC=C2)OC(=S)NCCC3=CC=CC=C3)O

InChI

InChI=1S/C28H33NO3S/c1-31-27-21-24(16-18-26(27)30)15-17-25(14-8-13-22-9-4-2-5-10-22)32-28(33)29-20-19-23-11-6-3-7-12-23/h2-7,9-12,16,18,21,25,30H,8,13-15,17,19-20H2,1H3,(H,29,33)