[4-(carbamimidoylsulfanylmethyl)triphenylen-1-yl]methyl carbamimidothioate

Systemtic Name: [4-(carbamimidoylsulfanylmethyl)triphenylen-1-yl]methyl carbamimidothioate Openeye Name: 2-[[4-(carbamimidoylsulfanylmethyl)triphenylen-1-yl]methyl]isothiourea CAS Name: carbamimidothioic acid [4-[(carbamimidoylthio)methyl]-1-triphenylenyl]methyl ester IUPAC Name: [4-(carbamimidoylsulfanylmethyl)triphenylen-1-yl]methyl carbamimidothioate Traditional Name: 2-[[4-[(amidinothio)methyl]triphenylen-1-yl]methyl]isothiourea Formula: C22H20N4S2 MolecularWeight: 404.551

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=CC=CC=C3C4=C(C=CC(=C24)CSC(=N)N)CSC(=N)N

Isomeric SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C4=C(C=CC(=C24)CSC(=N)N)CSC(=N)N

InChI

InChI=1S/C22H20N4S2/c23-21(24)27-11-13-9-10-14(12-28-22(25)26)20-18-8-4-2-6-16(18)15-5-1-3-7-17(15)19(13)20/h1-10H,11-12H2,(H3,23,24)(H3,25,26)