3-methyl-2-(5-methyl-2,4-dinitro-phenyl)sulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium

Systemtic Name: 3-methyl-2-(5-methyl-2,4-dinitro-phenyl)sulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium Openeye Name: 3-methyl-2-(5-methyl-2,4-dinitro-phenyl)sulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium CAS Name: 3-methyl-2-[(5-methyl-2,4-dinitrophenyl)thio]-1,4,5,6-tetrahydropyrimidin-3-ium IUPAC Name: 3-methyl-2-(5-methyl-2,4-dinitrophenyl)sulfanyl-1,4,5,6-tetrahydropyrimidin-3-ium Traditional Name: 3-methyl-2-[(5-methyl-2,4-dinitro-phenyl)thio]-1,4,5,6-tetrahydropyrimidin-3-ium Formula: C12H15N4O4S+ MolecularWeight: 311.3369

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=[N+](CCCN2)C

Isomeric SMILES

CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=[N+](CCCN2)C

InChI

InChI=1S/C12H14N4O4S/c1-8-6-11(21-12-13-4-3-5-14(12)2)10(16(19)20)7-9(8)15(17)18/h6-7H,3-5H2,1-2H3/p+1