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

Systemtic Name: (phenylmethyl) 2-[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(2-ethoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(o-phenetylthiocarbamoyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C23H29N3O3S MolecularWeight: 427.55966

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H29N3O3S/c1-2-28-21-12-7-6-11-20(21)24-23(30)26-14-8-13-25(15-16-26)17-22(27)29-18-19-9-4-3-5-10-19/h3-7,9-12H,2,8,13-18H2,1H3,(H,24,30)