4-methyl-4-methylsulfonyl-1-(2-nitrophenyl)-6-sulfanylidene-1,3-diazinane-2-carboxylic acid

Systemtic Name: 4-methyl-4-methylsulfonyl-1-(2-nitrophenyl)-6-sulfanylidene-1,3-diazinane-2-carboxylic acid Openeye Name: 4-methyl-4-methylsulfonyl-1-(2-nitrophenyl)-6-thioxo-hexahydropyrimidine-2-carboxylic acid CAS Name: 4-methyl-4-methylsulfonyl-1-(2-nitrophenyl)-6-sulfanylidene-1,3-diazinane-2-carboxylic acid IUPAC Name: 4-methyl-4-methylsulfonyl-1-(2-nitrophenyl)-6-sulfanylidene-1,3-diazinane-2-carboxylic acid Traditional Name: 4-mesyl-4-methyl-1-(2-nitrophenyl)-6-thioxo-hexahydropyrimidine-2-carboxylic acid Formula: C13H15N3O6S2 MolecularWeight: 373.4047

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=S)N(C(N1)C(=O)O)C2=CC=CC=C2[N+](=O)[O-])S(=O)(=O)C

Isomeric SMILES

CC1(CC(=S)N(C(N1)C(=O)O)C2=CC=CC=C2[N+](=O)[O-])S(=O)(=O)C

InChI

InChI=1S/C13H15N3O6S2/c1-13(24(2,21)22)7-10(23)15(11(14-13)12(17)18)8-5-3-4-6-9(8)16(19)20/h3-6,11,14H,7H2,1-2H3,(H,17,18)