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

Systemtic Name: (phenylmethyl) 2-[4-(oxolan-2-ylmethylcarbamothioyl)-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(tetrahydrofuran-2-ylmethylcarbamothioyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(2-oxolanylmethylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(oxolan-2-ylmethylcarbamothioyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(tetrahydrofurfurylthiocarbamoyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C20H29N3O3S MolecularWeight: 391.52756

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1)CNC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CC(OC1)CNC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C20H29N3O3S/c24-19(26-16-17-6-2-1-3-7-17)15-22-9-5-10-23(12-11-22)20(27)21-14-18-8-4-13-25-18/h1-3,6-7,18H,4-5,8-16H2,(H,21,27)