ethanoic acid; 3-[3-[3-(1H-indol-3-yl)-2-oxidanylidene-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate

Systemtic Name: ethanoic acid; 3-[3-[3-(1H-indol-3-yl)-2-oxidanylidene-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate Openeye Name: acetic acid; 2-[3-[3-[3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl]isothiourea CAS Name: acetic acid; carbamimidothioic acid 3-[3-[3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl ester IUPAC Name: acetic acid; 3-[3-[3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate Traditional Name: acetic acid; 2-[3-[3-[1-(1H-indol-3-yl)-2-keto-4-imidazolin-1-ium-1-yl]-1H-indol-2-yl]propyl]isothiourea Formula: C25H27N6O3S+ MolecularWeight: 491.58528

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1=CC=C2C(=C1)C(=CN2)[N+]3(C=CNC3=O)C4=C(NC5=CC=CC=C54)CCCSC(=N)N

Isomeric SMILES

CC(=O)O.C1=CC=C2C(=C1)C(=CN2)[N+]3(C=CNC3=O)C4=C(NC5=CC=CC=C54)CCCSC(=N)N

InChI

InChI=1S/C23H22N6OS.C2H4O2/c24-22(25)31-13-5-10-19-21(16-7-2-4-9-18(16)28-19)29(12-11-26-23(29)30)20-14-27-17-8-3-1-6-15(17)20;1-2(3)4/h1-4,6-9,11-12,14,27-28H,5,10,13H2,(H3-,24,25,26,30);1H3,(H,3,4)/p+1