ethyl 4-[[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)amino]carbamothioylamino]benzoate CAS Name: 4-[[[[(4-bromo-2,5-dimethyl-3-pyrazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(4-bromo-2,5-dimethylpyrazole-3-carbonyl)amino]carbamothioylamino]benzoate Traditional Name: 4-[[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)amino]thiocarbamoylamino]benzoic acid ethyl ester Formula: C16H18BrN5O3S MolecularWeight: 440.31482

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C(=NN2C)C)Br

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)C2=C(C(=NN2C)C)Br

InChI

InChI=1S/C16H18BrN5O3S/c1-4-25-15(24)10-5-7-11(8-6-10)18-16(26)20-19-14(23)13-12(17)9(2)21-22(13)3/h5-8H,4H2,1-3H3,(H,19,23)(H2,18,20,26)