butyl 4-[(4-chloranyl-2-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate

Systemtic Name: butyl 4-[(4-chloranyl-2-ethyl-pyrazol-3-yl)carbonylcarbamothioylamino]benzoate Openeye Name: butyl 4-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)carbamothioylamino]benzoate CAS Name: 4-[[[[(4-chloro-2-ethyl-3-pyrazolyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[(4-chloro-2-ethylpyrazole-3-carbonyl)carbamothioylamino]benzoate Traditional Name: 4-[(4-chloro-2-ethyl-pyrazole-3-carbonyl)thiocarbamoylamino]benzoic acid butyl ester Formula: C18H21ClN4O3S MolecularWeight: 408.90234

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C=NN2CC)Cl

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=C(C=NN2CC)Cl

InChI

InChI=1S/C18H21ClN4O3S/c1-3-5-10-26-17(25)12-6-8-13(9-7-12)21-18(27)22-16(24)15-14(19)11-20-23(15)4-2/h6-9,11H,3-5,10H2,1-2H3,(H2,21,22,24,27)