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

Systemtic Name: [2-[[(3-methoxy-4-oxidanyl-phenyl)methylcarbamothioylamino]methyl]-3-phenyl-propyl] hexanoate Openeye Name: [2-benzyl-3-[(4-hydroxy-3-methoxy-phenyl)methylcarbamothioylamino]propyl] hexanoate CAS Name: hexanoic acid [2-[[[[(4-hydroxy-3-methoxyphenyl)methylamino]-sulfanylidenemethyl]amino]methyl]-3-phenylpropyl] ester IUPAC Name: [2-benzyl-3-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] hexanoate Traditional Name: hexanoic acid [2-benzyl-3-(vanillylthiocarbamoylamino)propyl] ester Formula: C25H34N2O4S MolecularWeight: 458.61346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OCC(CC1=CC=CC=C1)CNC(=S)NCC2=CC(=C(C=C2)O)OC

Isomeric SMILES

CCCCCC(=O)OCC(CC1=CC=CC=C1)CNC(=S)NCC2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C25H34N2O4S/c1-3-4-6-11-24(29)31-18-21(14-19-9-7-5-8-10-19)17-27-25(32)26-16-20-12-13-22(28)23(15-20)30-2/h5,7-10,12-13,15,21,28H,3-4,6,11,14,16-18H2,1-2H3,(H2,26,27,32)