1-[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]azepane

Systemtic Name: 1-[6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-yl]azepane Openeye Name: 1-[5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-yl]azepane CAS Name: 1-[6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinyl]azepane IUPAC Name: 1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane Traditional Name: 1-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]azepane Formula: C17H20N4O2S MolecularWeight: 344.4313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])N3CCCCCC3

InChI

InChI=1S/C17H20N4O2S/c1-13-6-8-14(9-7-13)24-17-15(21(22)23)16(18-12-19-17)20-10-4-2-3-5-11-20/h6-9,12H,2-5,10-11H2,1H3