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

Systemtic Name: (phenylmethyl) 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(2,2-diphenylethylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(2,2-diphenylethylthiocarbamoyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C29H33N3O2S MolecularWeight: 487.65622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H33N3O2S/c33-28(34-23-24-11-4-1-5-12-24)22-31-17-10-18-32(20-19-31)29(35)30-21-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2,(H,30,35)