ethyl 4-[[2-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)ethanoylamino]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[2-(4-bromanyl-3,5-dimethyl-pyrazol-1-yl)ethanoylamino]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate CAS Name: 4-[[[[2-(4-bromo-3,5-dimethyl-1-pyrazolyl)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioylamino]benzoate Traditional Name: 4-[[[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)acetyl]amino]thiocarbamoylamino]benzoic acid ethyl ester Formula: C17H20BrN5O3S MolecularWeight: 454.3414

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)CN2C(=C(C(=N2)C)Br)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NNC(=O)CN2C(=C(C(=N2)C)Br)C

InChI

InChI=1S/C17H20BrN5O3S/c1-4-26-16(25)12-5-7-13(8-6-12)19-17(27)21-20-14(24)9-23-11(3)15(18)10(2)22-23/h5-8H,4,9H2,1-3H3,(H,20,24)(H2,19,21,27)