2-[[2-(2-azanyl-5-butyl-6-methyl-pyrimidin-4-yl)-1H-1,2-diazirin-2-ium-3-yl]sulfanyl]ethanenitrile

Systemtic Name: 2-[[2-(2-azanyl-5-butyl-6-methyl-pyrimidin-4-yl)-1H-1,2-diazirin-2-ium-3-yl]sulfanyl]ethanenitrile Openeye Name: 2-[[2-(2-amino-5-butyl-6-methyl-pyrimidin-4-yl)-1H-diazirin-2-ium-3-yl]sulfanyl]acetonitrile CAS Name: 2-[[2-(2-amino-5-butyl-6-methyl-4-pyrimidinyl)-1H-diazirin-2-ium-3-yl]thio]acetonitrile IUPAC Name: 2-[[2-(2-amino-5-butyl-6-methylpyrimidin-4-yl)-1H-diazirin-2-ium-3-yl]sulfanyl]acetonitrile Traditional Name: 2-[[2-(2-amino-5-butyl-6-methyl-pyrimidin-4-yl)-1H-diazirin-2-ium-3-yl]thio]acetonitrile Formula: C12H17N6S+ MolecularWeight: 277.36858

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N=C(N=C1[N+]2=C(N2)SCC#N)N)C

Isomeric SMILES

CCCCC1=C(N=C(N=C1[N+]2=C(N2)SCC#N)N)C

InChI

InChI=1S/C12H16N6S/c1-3-4-5-9-8(2)15-11(14)16-10(9)18-12(17-18)19-7-6-13/h3-5,7H2,1-2H3,(H2,14,15,16)/p+1