(phenylmethyl) 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(4-benzyloxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(4-phenylmethoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[(4-benzoxyphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C28H31N3O3S MolecularWeight: 489.62904

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C28H31N3O3S/c32-27(34-22-24-10-5-2-6-11-24)20-30-16-7-17-31(19-18-30)28(35)29-25-12-14-26(15-13-25)33-21-23-8-3-1-4-9-23/h1-6,8-15H,7,16-22H2,(H,29,35)