ethyl 6-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]hexanoate

Systemtic Name: ethyl 6-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)carbamothioylamino]hexanoate Openeye Name: ethyl 6-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamothioylamino]hexanoate CAS Name: 6-[[[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-sulfanylidenemethyl]amino]hexanoic acid ethyl ester IUPAC Name: ethyl 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]hexanoate Traditional Name: 6-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiocarbamoylamino]hexanoic acid ethyl ester Formula: C20H28N4O3S MolecularWeight: 404.52632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCCNC(=S)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C

Isomeric SMILES

CCOC(=O)CCCCCNC(=S)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C

InChI

InChI=1S/C20H28N4O3S/c1-4-27-17(25)13-9-6-10-14-21-20(28)22-18-15(2)23(3)24(19(18)26)16-11-7-5-8-12-16/h5,7-8,11-12H,4,6,9-10,13-14H2,1-3H3,(H2,21,22,28)