(4-tert-butylphenyl)methyl N'-[[2-oxidanylidene-1-(phenylmethyl)indol-1-ium-3-yl]amino]carbamimidothioate

Systemtic Name: (4-tert-butylphenyl)methyl N'-[[2-oxidanylidene-1-(phenylmethyl)indol-1-ium-3-yl]amino]carbamimidothioate Openeye Name: 3-[(1-benzyl-2-oxo-indol-1-ium-3-yl)amino]-2-[(4-tert-butylphenyl)methyl]isothiourea CAS Name: N'-[[2-oxo-1-(phenylmethyl)-3-indol-1-iumyl]amino]carbamimidothioic acid (4-tert-butylphenyl)methyl ester IUPAC Name: (4-tert-butylphenyl)methyl N'-[(1-benzyl-2-oxoindol-1-ium-3-yl)amino]carbamimidothioate Traditional Name: 3-[(1-benzyl-2-keto-indol-1-ium-3-yl)amino]-2-(4-tert-butylbenzyl)isothiourea Formula: C27H29N4OS+ MolecularWeight: 457.61036

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CSC(=NNC2=C3C=CC=CC3=[N+](C2=O)CC4=CC=CC=C4)N

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CSC(=NNC2=C3C=CC=CC3=[N+](C2=O)CC4=CC=CC=C4)N

InChI

InChI=1S/C27H28N4OS/c1-27(2,3)21-15-13-20(14-16-21)18-33-26(28)30-29-24-22-11-7-8-12-23(22)31(25(24)32)17-19-9-5-4-6-10-19/h4-16H,17-18H2,1-3H3,(H2,28,30,32)/p+1