1-(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)azepane

Systemtic Name: 1-(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)azepane Openeye Name: 1-(5-nitro-6-phenylsulfanyl-pyrimidin-4-yl)azepane CAS Name: 1-[5-nitro-6-(phenylthio)-4-pyrimidinyl]azepane IUPAC Name: 1-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)azepane Traditional Name: 1-[5-nitro-6-(phenylthio)pyrimidin-4-yl]azepane Formula: C16H18N4O2S MolecularWeight: 330.40472

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C(=NC=N2)SC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H18N4O2S/c21-20(22)14-15(19-10-6-1-2-7-11-19)17-12-18-16(14)23-13-8-4-3-5-9-13/h3-5,8-9,12H,1-2,6-7,10-11H2