2-[[4,6-bis(azanyl)pyrimidin-2-yl]-sulfanyl-methyl]benzenecarbonitrile

Systemtic Name: 2-[[4,6-bis(azanyl)pyrimidin-2-yl]-sulfanyl-methyl]benzenecarbonitrile Openeye Name: 2-[(4,6-diaminopyrimidin-2-yl)-sulfanyl-methyl]benzonitrile CAS Name: 2-[(4,6-diamino-2-pyrimidinyl)-mercaptomethyl]benzonitrile IUPAC Name: 2-[(4,6-diaminopyrimidin-2-yl)-sulfanylmethyl]benzonitrile Traditional Name: 2-[(4,6-diaminopyrimidin-2-yl)-mercapto-methyl]benzonitrile Formula: C12H11N5S MolecularWeight: 257.31424

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C#N)C(C2=NC(=CC(=N2)N)N)S

Isomeric SMILES

C1=CC=C(C(=C1)C#N)C(C2=NC(=CC(=N2)N)N)S

InChI

InChI=1S/C12H11N5S/c13-6-7-3-1-2-4-8(7)11(18)12-16-9(14)5-10(15)17-12/h1-5,11,18H,(H4,14,15,16,17)