ethyl 3-(hexylcarbamothioylamino)-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: ethyl 3-(hexylcarbamothioylamino)-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: ethyl 1-benzyl-3-(hexylcarbamothioylamino)pyrazole-4-carboxylate CAS Name: 3-[[(hexylamino)-sulfanylidenemethyl]amino]-1-(phenylmethyl)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-benzyl-3-(hexylcarbamothioylamino)pyrazole-4-carboxylate Traditional Name: 1-benzyl-3-(hexylthiocarbamoylamino)pyrazole-4-carboxylic acid ethyl ester Formula: C20H28N4O2S MolecularWeight: 388.52692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=S)NC1=NN(C=C1C(=O)OCC)CC2=CC=CC=C2

Isomeric SMILES

CCCCCCNC(=S)NC1=NN(C=C1C(=O)OCC)CC2=CC=CC=C2

InChI

InChI=1S/C20H28N4O2S/c1-3-5-6-10-13-21-20(27)22-18-17(19(25)26-4-2)15-24(23-18)14-16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3,(H2,21,22,23,27)