4-[(4-methoxyphenyl)carbamothioylsulfanyl]-3,5-dinitro-benzoic acid

Systemtic Name: 4-[(4-methoxyphenyl)carbamothioylsulfanyl]-3,5-dinitro-benzoic acid Openeye Name: 4-[(4-methoxyphenyl)carbamothioylsulfanyl]-3,5-dinitro-benzoic acid CAS Name: 4-[[(4-methoxyanilino)-sulfanylidenemethyl]thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-[(4-methoxyphenyl)carbamothioylsulfanyl]-3,5-dinitrobenzoic acid Traditional Name: 4-[(4-methoxyphenyl)thiocarbamoylthio]-3,5-dinitro-benzoic acid Formula: C15H11N3O7S2 MolecularWeight: 409.39374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)NC(=S)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)NC(=S)SC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C15H11N3O7S2/c1-25-10-4-2-9(3-5-10)16-15(26)27-13-11(17(21)22)6-8(14(19)20)7-12(13)18(23)24/h2-7H,1H3,(H,16,26)(H,19,20)