methyl 6-[[1,3-benzodioxol-5-yl(pyridin-3-ylmethyl)carbamothioyl]amino]hexanoate

Systemtic Name: methyl 6-[[1,3-benzodioxol-5-yl(pyridin-3-ylmethyl)carbamothioyl]amino]hexanoate Openeye Name: methyl 6-[[1,3-benzodioxol-5-yl(3-pyridylmethyl)carbamothioyl]amino]hexanoate CAS Name: 6-[[[1,3-benzodioxol-5-yl(3-pyridinylmethyl)amino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[1,3-benzodioxol-5-yl(pyridin-3-ylmethyl)carbamothioyl]amino]hexanoate Traditional Name: 6-[[1,3-benzodioxol-5-yl(3-pyridylmethyl)thiocarbamoyl]amino]hexanoic acid methyl ester Formula: C21H25N3O4S MolecularWeight: 415.5059

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N(CC1=CN=CC=C1)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)CCCCCNC(=S)N(CC1=CN=CC=C1)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H25N3O4S/c1-26-20(25)7-3-2-4-11-23-21(29)24(14-16-6-5-10-22-13-16)17-8-9-18-19(12-17)28-15-27-18/h5-6,8-10,12-13H,2-4,7,11,14-15H2,1H3,(H,23,29)