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

Systemtic Name: butyl 4-[(4-bromanyl-1-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate Openeye Name: butyl 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 butyl ester IUPAC Name: butyl 4-[(4-bromo-1-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate Traditional Name: 4-[(4-bromo-1-ethyl-pyrazole-3-carbonyl)thiocarbamoylamino]benzoic acid butyl ester Formula: C18H21BrN4O3S MolecularWeight: 453.35334

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=NN(C=C2Br)CC

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=NN(C=C2Br)CC

InChI

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