butyl 4-[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate

Systemtic Name: butyl 4-[(4-bromanyl-2,5-dimethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate Openeye Name: butyl 4-[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)carbamothioylamino]benzoate CAS Name: 4-[[[[(4-bromo-2,5-dimethyl-3-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(4-bromo-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]benzoate Traditional Name: 4-[(4-bromo-2,5-dimethyl-pyrazole-3-carbonyl)thiocarbamoylamino]benzoic acid butyl ester Formula: C18H21BrN4O3S MolecularWeight: 453.35334

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21BrN4O3S/c1-4-5-10-26-17(25)12-6-8-13(9-7-12)20-18(27)21-16(24)15-14(19)11(2)22-23(15)3/h6-9H,4-5,10H2,1-3H3,(H2,20,21,24,27)