4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzenecarbonitrile

Systemtic Name: 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzenecarbonitrile Openeye Name: 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile CAS Name: 4-[(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylthio)methyl]benzonitrile IUPAC Name: 4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylsulfanylmethyl)benzonitrile Traditional Name: 4-[(1,4,5,6-tetrahydropyrimidin-3-ium-2-ylthio)methyl]benzonitrile Formula: C12H14N3S+ MolecularWeight: 232.32466

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=[NH+]C1)SCC2=CC=C(C=C2)C#N

Isomeric SMILES

C1CNC(=[NH+]C1)SCC2=CC=C(C=C2)C#N

InChI

InChI=1S/C12H13N3S/c13-8-10-2-4-11(5-3-10)9-16-12-14-6-1-7-15-12/h2-5H,1,6-7,9H2,(H,14,15)/p+1