3,5-dinitro-2-[(E)-2-(prop-2-enylcarbamothioylamino)ethenyl]benzoic acid

Systemtic Name: 3,5-dinitro-2-[(E)-2-(prop-2-enylcarbamothioylamino)ethenyl]benzoic acid Openeye Name: 2-[(E)-2-(allylcarbamothioylamino)vinyl]-3,5-dinitro-benzoic acid CAS Name: 3,5-dinitro-2-[(E)-2-[[(prop-2-enylamino)-sulfanylidenemethyl]amino]ethenyl]benzoic acid IUPAC Name: 3,5-dinitro-2-[(E)-2-(prop-2-enylcarbamothioylamino)ethenyl]benzoic acid Traditional Name: 2-[(E)-2-(allylthiocarbamoylamino)vinyl]-3,5-dinitro-benzoic acid Formula: C13H12N4O6S MolecularWeight: 352.32258

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=S)NC=CC1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C=CCNC(=S)N/C=C/C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O6S/c1-2-4-14-13(24)15-5-3-9-10(12(18)19)6-8(16(20)21)7-11(9)17(22)23/h2-3,5-7H,1,4H2,(H,18,19)(H2,14,15,24)/b5-3+