3-[(4-butyl-6-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate

Systemtic Name: 3-[(4-butyl-6-oxidanidyl-pyrimidin-2-yl)sulfanylmethyl]benzoate Openeye Name: 3-[(4-butyl-6-oxido-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(4-butyl-6-oxido-2-pyrimidinyl)thio]methyl]benzoate IUPAC Name: 3-[(4-butyl-6-oxidopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(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=CC(=C2)C(=O)[O-])[O-]

Isomeric SMILES

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

InChI

InChI=1S/C16H18N2O3S/c1-2-3-7-13-9-14(19)18-16(17-13)22-10-11-5-4-6-12(8-11)15(20)21/h4-6,8-9H,2-3,7,10H2,1H3,(H,20,21)(H,17,18,19)/p-2