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

Systemtic Name: O-[1-(3-methoxy-4-oxidanyl-phenyl)hexan-3-yl] N-phenethylcarbamothioate Openeye Name: O-[1-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]butyl] N-phenethylcarbamothioate CAS Name: N-phenethylcarbamothioic acid O-[1-(4-hydroxy-3-methoxyphenyl)hexan-3-yl] ester IUPAC Name: O-[1-(4-hydroxy-3-methoxyphenyl)hexan-3-yl] N-phenethylcarbamothioate Traditional Name: N-phenethylthiocarbamic acid O-(1-homovanillylbutyl) ester Formula: C22H29NO3S MolecularWeight: 387.53556

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC1=CC(=C(C=C1)O)OC)OC(=S)NCCC2=CC=CC=C2

Isomeric SMILES

CCCC(CCC1=CC(=C(C=C1)O)OC)OC(=S)NCCC2=CC=CC=C2

InChI

InChI=1S/C22H29NO3S/c1-3-7-19(12-10-18-11-13-20(24)21(16-18)25-2)26-22(27)23-15-14-17-8-5-4-6-9-17/h4-6,8-9,11,13,16,19,24H,3,7,10,12,14-15H2,1-2H3,(H,23,27)