ethyl 4-[(4-bromanyl-1-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[(4-bromanyl-1-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[(4-bromo-1-ethyl-pyrazole-3-carbonyl)carbamothioylamino]benzoate CAS Name: 4-[[[[(4-bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate Traditional Name: 4-[(4-bromo-1-ethyl-pyrazole-3-carbonyl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C16H17BrN4O3S MolecularWeight: 425.30018

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=N1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OCC)Br

Isomeric SMILES

CCN1C=C(C(=N1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)OCC)Br

InChI

InChI=1S/C16H17BrN4O3S/c1-3-21-9-12(17)13(20-21)14(22)19-16(25)18-11-7-5-10(6-8-11)15(23)24-4-2/h5-9H,3-4H2,1-2H3,(H2,18,19,22,25)