methyl 4-[[(4-oxidanyl-1-phenyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[(4-oxidanyl-1-phenyl-pyrazol-3-yl)carbonylamino]carbamothioylamino]butanoate Openeye Name: methyl 4-[[(4-hydroxy-1-phenyl-pyrazole-3-carbonyl)amino]carbamothioylamino]butanoate CAS Name: 4-[[[[(4-hydroxy-1-phenyl-3-pyrazolyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]carbamothioylamino]butanoate Traditional Name: 4-[[(4-hydroxy-1-phenyl-pyrazole-3-carbonyl)amino]thiocarbamoylamino]butyric acid methyl ester Formula: C16H19N5O4S MolecularWeight: 377.41816

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NNC(=O)C1=NN(C=C1O)C2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCNC(=S)NNC(=O)C1=NN(C=C1O)C2=CC=CC=C2

InChI

InChI=1S/C16H19N5O4S/c1-25-13(23)8-5-9-17-16(26)19-18-15(24)14-12(22)10-21(20-14)11-6-3-2-4-7-11/h2-4,6-7,10,22H,5,8-9H2,1H3,(H,18,24)(H2,17,19,26)