3-[3-[5-cyano-3-(1H-indol-3-yl)-2-oxidanylidene-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate

Systemtic Name: 3-[3-[5-cyano-3-(1H-indol-3-yl)-2-oxidanylidene-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate Openeye Name: 2-[3-[3-[5-cyano-3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl]isothiourea CAS Name: carbamimidothioic acid 3-[3-[5-cyano-3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl ester IUPAC Name: 3-[3-[5-cyano-3-(1H-indol-3-yl)-2-oxo-1H-imidazol-3-ium-3-yl]-1H-indol-2-yl]propyl carbamimidothioate Traditional Name: 2-[3-[3-[4-cyano-1-(1H-indol-3-yl)-2-keto-4-imidazolin-1-ium-1-yl]-1H-indol-2-yl]propyl]isothiourea Formula: C24H22N7OS+ MolecularWeight: 456.54278

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)[N+]3(C=C(NC3=O)C#N)C4=C(NC5=CC=CC=C54)CCCSC(=N)N

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)[N+]3(C=C(NC3=O)C#N)C4=C(NC5=CC=CC=C54)CCCSC(=N)N

InChI

InChI=1S/C24H21N7OS/c25-12-15-14-31(24(32)29-15,21-13-28-18-8-3-1-6-16(18)21)22-17-7-2-4-9-19(17)30-20(22)10-5-11-33-23(26)27/h1-4,6-9,13-14,28,30H,5,10-11H2,(H3-,26,27,29,32)/p+1