(phenylmethyl) 2-[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(3-pyridylcarbamothioyl)-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[(3-pyridinylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(3-pyridylthiocarbamoyl)-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C20H24N4O2S MolecularWeight: 384.49516

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N4O2S/c25-19(26-16-17-6-2-1-3-7-17)15-23-10-5-11-24(13-12-23)20(27)22-18-8-4-9-21-14-18/h1-4,6-9,14H,5,10-13,15-16H2,(H,22,27)