N-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine

Systemtic Name: N-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)sulfanyl-5-nitro-pyrimidin-4-amine Openeye Name: N-(1,3-benzodioxol-5-yl)-5-nitro-6-(p-tolylsulfanyl)pyrimidin-4-amine CAS Name: N-(1,3-benzodioxol-5-yl)-6-[(4-methylphenyl)thio]-5-nitro-4-pyrimidinamine IUPAC Name: N-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine Traditional Name: 1,3-benzodioxol-5-yl-[5-nitro-6-(p-tolylthio)pyrimidin-4-yl]amine Formula: C18H14N4O4S MolecularWeight: 382.39316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=C(C=C1)SC2=NC=NC(=C2[N+](=O)[O-])NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H14N4O4S/c1-11-2-5-13(6-3-11)27-18-16(22(23)24)17(19-9-20-18)21-12-4-7-14-15(8-12)26-10-25-14/h2-9H,10H2,1H3,(H,19,20,21)