2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-propyl-pyrimidin-2-yl]sulfanylethanenitrile

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-propyl-pyrimidin-2-yl]sulfanylethanenitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-propyl-pyrimidin-2-yl]sulfanylacetonitrile CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-propyl-2-pyrimidinyl]thio]acetonitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethylamino)-6-propylpyrimidin-2-yl]sulfanylacetonitrile Traditional Name: 2-[[4-(piperonylamino)-6-propyl-pyrimidin-2-yl]thio]acetonitrile Formula: C17H18N4O2S MolecularWeight: 342.41542

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC#N)NCC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC#N)NCC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C17H18N4O2S/c1-2-3-13-9-16(21-17(20-13)24-7-6-18)19-10-12-4-5-14-15(8-12)23-11-22-14/h4-5,8-9H,2-3,7,10-11H2,1H3,(H,19,20,21)