methyl 2-[[3,5-dimethyl-4-(oxolan-2-ylmethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[3,5-dimethyl-4-(oxolan-2-ylmethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[3,5-dimethyl-4-(tetrahydrofuran-2-ylmethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[3,5-dimethyl-4-[[(2-oxolanylmethylamino)-sulfanylidenemethyl]amino]-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[3,5-dimethyl-4-(oxolan-2-ylmethylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[3,5-dimethyl-4-(tetrahydrofurfurylthiocarbamoylamino)pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C20H26N4O3S MolecularWeight: 402.51044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NCC3CCCO3

Isomeric SMILES

CC1=C(C(=NN1CC2=CC=CC=C2C(=O)OC)C)NC(=S)NCC3CCCO3

InChI

InChI=1S/C20H26N4O3S/c1-13-18(22-20(28)21-11-16-8-6-10-27-16)14(2)24(23-13)12-15-7-4-5-9-17(15)19(25)26-3/h4-5,7,9,16H,6,8,10-12H2,1-3H3,(H2,21,22,28)