1-[2-[1,2-di(pyrrol-1-yl)-5-sulfanyl-pyrrol-1-ium-1-yl]-4-methyl-phenyl]urea

Systemtic Name: 1-[2-[1,2-di(pyrrol-1-yl)-5-sulfanyl-pyrrol-1-ium-1-yl]-4-methyl-phenyl]urea Openeye Name: [2-[1,2-di(pyrrol-1-yl)-5-sulfanyl-pyrrol-1-ium-1-yl]-4-methyl-phenyl]urea CAS Name: [2-[2-mercapto-1,5-bis(1-pyrrolyl)-1-pyrrol-1-iumyl]-4-methylphenyl]urea IUPAC Name: [2-[1,2-di(pyrrol-1-yl)-5-sulfanylpyrrol-1-ium-1-yl]-4-methylphenyl]urea Traditional Name: [2-[2-mercapto-1,5-di(pyrrol-1-yl)pyrrol-1-ium-1-yl]-4-methyl-phenyl]urea Formula: C20H20N5OS+ MolecularWeight: 378.4707

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)N)[N+]2(C(=CC=C2S)N3C=CC=C3)N4C=CC=C4

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)N)[N+]2(C(=CC=C2S)N3C=CC=C3)N4C=CC=C4

InChI

InChI=1S/C20H19N5OS/c1-15-6-7-16(22-20(21)26)17(14-15)25(24-12-4-5-13-24)18(8-9-19(25)27)23-10-2-3-11-23/h2-14H,1H3,(H3-,21,22,26,27)/p+1