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

Systemtic Name: methyl 6-[[3,5-dimethyl-1-(phenylmethyl)pyrazol-4-yl]methylcarbamothioylamino]hexanoate Openeye Name: methyl 6-[(1-benzyl-3,5-dimethyl-pyrazol-4-yl)methylcarbamothioylamino]hexanoate CAS Name: 6-[[[[3,5-dimethyl-1-(phenylmethyl)-4-pyrazolyl]methylamino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamothioylamino]hexanoate Traditional Name: 6-[(1-benzyl-3,5-dimethyl-pyrazol-4-yl)methylthiocarbamoylamino]hexanoic acid methyl ester Formula: C21H30N4O2S MolecularWeight: 402.5535

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2)C)CNC(=S)NCCCCCC(=O)OC

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2)C)CNC(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C21H30N4O2S/c1-16-19(17(2)25(24-16)15-18-10-6-4-7-11-18)14-23-21(28)22-13-9-5-8-12-20(26)27-3/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3,(H2,22,23,28)