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

Systemtic Name: methyl 2-[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)ethanoylamino]hexanoate Openeye Name: methyl 2-[[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)acetyl]amino]hexanoate CAS Name: 2-[[2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]amino]-1-oxoethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 2-[[2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)acetyl]amino]hexanoate Traditional Name: 2-[[2-(piperonylthiocarbamoylamino)acetyl]amino]hexanoic acid methyl ester Formula: C18H25N3O5S MolecularWeight: 395.4732

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)OC)NC(=O)CNC(=S)NCC1=CC2=C(C=C1)OCO2

Isomeric SMILES

CCCCC(C(=O)OC)NC(=O)CNC(=S)NCC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C18H25N3O5S/c1-3-4-5-13(17(23)24-2)21-16(22)10-20-18(27)19-9-12-6-7-14-15(8-12)26-11-25-14/h6-8,13H,3-5,9-11H2,1-2H3,(H,21,22)(H2,19,20,27)