2-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C18H20N3O4S- MolecularWeight: 374.4341

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SC(C)C(=O)NCC2=CC3=C(C=C2)OCO3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)S[C@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3)[O-]

InChI

InChI=1S/C18H21N3O4S/c1-3-4-13-8-16(22)21-18(20-13)26-11(2)17(23)19-9-12-5-6-14-15(7-12)25-10-24-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,23)(H,20,21,22)/p-1/t11-/m1/s1