ethyl 3-[butyl(butylcarbamothioyl)amino]-1-(phenylmethyl)pyrazole-4-carboxylate

Systemtic Name: ethyl 3-[butyl(butylcarbamothioyl)amino]-1-(phenylmethyl)pyrazole-4-carboxylate Openeye Name: ethyl 1-benzyl-3-[butyl(butylcarbamothioyl)amino]pyrazole-4-carboxylate CAS Name: 3-[butyl-[butylamino(sulfanylidene)methyl]amino]-1-(phenylmethyl)-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-benzyl-3-[butyl(butylcarbamothioyl)amino]pyrazole-4-carboxylate Traditional Name: 1-benzyl-3-[butyl(butylthiocarbamoyl)amino]pyrazole-4-carboxylic acid ethyl ester Formula: C22H32N4O2S MolecularWeight: 416.58008

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=S)N(CCCC)C1=NN(C=C1C(=O)OCC)CC2=CC=CC=C2

Isomeric SMILES

CCCCNC(=S)N(CCCC)C1=NN(C=C1C(=O)OCC)CC2=CC=CC=C2

InChI

InChI=1S/C22H32N4O2S/c1-4-7-14-23-22(29)26(15-8-5-2)20-19(21(27)28-6-3)17-25(24-20)16-18-12-10-9-11-13-18/h9-13,17H,4-8,14-16H2,1-3H3,(H,23,29)