2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C16H16N3O4S- MolecularWeight: 346.38094

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)NC2=CC3=C(C=C2)OCO3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)NC2=CC3=C(C=C2)OCO3)[O-]

InChI

InChI=1S/C16H17N3O4S/c1-2-3-10-7-14(20)19-16(18-10)24-8-15(21)17-11-4-5-12-13(6-11)23-9-22-12/h4-7H,2-3,8-9H2,1H3,(H,17,21)(H,18,19,20)/p-1