methyl 6-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylcarbamothioylamino]hexanoate

Systemtic Name: methyl 6-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylcarbamothioylamino]hexanoate Openeye Name: methyl 6-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylcarbamothioylamino]hexanoate CAS Name: 6-[[[(3,5-dimethyl-1-phenyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamothioylamino]hexanoate Traditional Name: 6-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methylthiocarbamoylamino]hexanoic acid methyl ester Formula: C20H28N4O2S MolecularWeight: 388.52692

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)CNC(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)CNC(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C20H28N4O2S/c1-15-18(16(2)24(23-15)17-10-6-4-7-11-17)14-22-20(27)21-13-9-5-8-12-19(25)26-3/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3,(H2,21,22,27)