[2-[[(3-methoxy-4-oxidanyl-phenyl)methylcarbamothioylamino]methyl]-3-phenyl-propyl] benzoate

Systemtic Name: [2-[[(3-methoxy-4-oxidanyl-phenyl)methylcarbamothioylamino]methyl]-3-phenyl-propyl] benzoate Openeye Name: [2-benzyl-3-[(4-hydroxy-3-methoxy-phenyl)methylcarbamothioylamino]propyl] benzoate CAS Name: benzoic acid [2-[[[[(4-hydroxy-3-methoxyphenyl)methylamino]-sulfanylidenemethyl]amino]methyl]-3-phenylpropyl] ester IUPAC Name: [2-benzyl-3-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] benzoate Traditional Name: benzoic acid [2-benzyl-3-(vanillylthiocarbamoylamino)propyl] ester Formula: C26H28N2O4S MolecularWeight: 464.57652

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CNC(=S)NCC(CC2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O

Isomeric SMILES

COC1=C(C=CC(=C1)CNC(=S)NCC(CC2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O

InChI

InChI=1S/C26H28N2O4S/c1-31-24-15-20(12-13-23(24)29)16-27-26(33)28-17-21(14-19-8-4-2-5-9-19)18-32-25(30)22-10-6-3-7-11-22/h2-13,15,21,29H,14,16-18H2,1H3,(H2,27,28,33)