methyl 2-[2-(1,3-benzodioxol-5-ylcarbamothioylamino)ethanoylamino]hexanoate

Systemtic Name: methyl 2-[2-(1,3-benzodioxol-5-ylcarbamothioylamino)ethanoylamino]hexanoate Openeye Name: methyl 2-[[2-(1,3-benzodioxol-5-ylcarbamothioylamino)acetyl]amino]hexanoate CAS Name: 2-[[2-[[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]amino]-1-oxoethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 2-[[2-(1,3-benzodioxol-5-ylcarbamothioylamino)acetyl]amino]hexanoate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylthiocarbamoylamino)acetyl]amino]hexanoic acid methyl ester Formula: C17H23N3O5S MolecularWeight: 381.44662

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)OC)NC(=O)CNC(=S)NC1=CC2=C(C=C1)OCO2

Isomeric SMILES

CCCCC(C(=O)OC)NC(=O)CNC(=S)NC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C17H23N3O5S/c1-3-4-5-12(16(22)23-2)20-15(21)9-18-17(26)19-11-6-7-13-14(8-11)25-10-24-13/h6-8,12H,3-5,9-10H2,1-2H3,(H,20,21)(H2,18,19,26)