3-(butylcarbamothioylamino)-1-(phenylmethyl)pyrazole-4-carboxylic acid

Systemtic Name: 3-(butylcarbamothioylamino)-1-(phenylmethyl)pyrazole-4-carboxylic acid Openeye Name: 1-benzyl-3-(butylcarbamothioylamino)pyrazole-4-carboxylic acid CAS Name: 3-[[butylamino(sulfanylidene)methyl]amino]-1-(phenylmethyl)-4-pyrazolecarboxylic acid IUPAC Name: 1-benzyl-3-(butylcarbamothioylamino)pyrazole-4-carboxylic acid Traditional Name: 1-benzyl-3-(butylthiocarbamoylamino)pyrazole-4-carboxylic acid Formula: C16H20N4O2S MolecularWeight: 332.4206

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N4O2S/c1-2-3-9-17-16(23)18-14-13(15(21)22)11-20(19-14)10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H,21,22)(H2,17,18,19,23)