4-[(4-butyl-6-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: 4-[(4-butyl-6-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(4-butyl-6-oxido-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(4-butyl-6-oxido-2-pyrimidinyl)thio]methyl]benzoate IUPAC Name: 4-[(4-butyl-6-oxidopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4-butyl-6-oxido-pyrimidin-2-yl)thio]methyl]benzoate Formula: C16H16N2O3S-2 MolecularWeight: 316.37484

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])[O-]

Isomeric SMILES

CCCCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])[O-]

InChI

InChI=1S/C16H18N2O3S/c1-2-3-4-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21/h5-9H,2-4,10H2,1H3,(H,20,21)(H,17,18,19)/p-2