[2,7-ditert-butyl-5-(carbamimidoylsulfanylmethyl)-9,9-dimethyl-xanthen-4-yl]methyl carbamimidothioate

Systemtic Name: [2,7-ditert-butyl-5-(carbamimidoylsulfanylmethyl)-9,9-dimethyl-xanthen-4-yl]methyl carbamimidothioate Openeye Name: 2-[[2,7-ditert-butyl-5-(carbamimidoylsulfanylmethyl)-9,9-dimethyl-xanthen-4-yl]methyl]isothiourea CAS Name: carbamimidothioic acid [2,7-ditert-butyl-5-[(carbamimidoylthio)methyl]-9,9-dimethyl-4-xanthenyl]methyl ester IUPAC Name: [2,7-ditert-butyl-5-(carbamimidoylsulfanylmethyl)-9,9-dimethylxanthen-4-yl]methyl carbamimidothioate Traditional Name: 2-[[5-[(amidinothio)methyl]-2,7-ditert-butyl-9,9-dimethyl-xanthen-4-yl]methyl]isothiourea Formula: C27H38N4OS2 MolecularWeight: 498.74682

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=CC(=C2OC3=C(C=C(C=C31)C(C)(C)C)CSC(=N)N)CSC(=N)N)C(C)(C)C)C

Isomeric SMILES

CC1(C2=CC(=CC(=C2OC3=C(C=C(C=C31)C(C)(C)C)CSC(=N)N)CSC(=N)N)C(C)(C)C)C

InChI

InChI=1S/C27H38N4OS2/c1-25(2,3)17-9-15(13-33-23(28)29)21-19(11-17)27(7,8)20-12-18(26(4,5)6)10-16(22(20)32-21)14-34-24(30)31/h9-12H,13-14H2,1-8H3,(H3,28,29)(H3,30,31)