2-[N-methyl-N'-(4-nitrophenyl)-N-(phenylmethyl)carbamimidoyl]sulfanyl-2-phenyl-ethanoic acid

Systemtic Name: 2-[N-methyl-N'-(4-nitrophenyl)-N-(phenylmethyl)carbamimidoyl]sulfanyl-2-phenyl-ethanoic acid Openeye Name: 2-[N-benzyl-N-methyl-N'-(4-nitrophenyl)carbamimidoyl]sulfanyl-2-phenyl-acetic acid CAS Name: 2-[[[methyl-(phenylmethyl)amino]-(4-nitrophenyl)iminomethyl]thio]-2-phenylacetic acid IUPAC Name: 2-[N-benzyl-N-methyl-N'-(4-nitrophenyl)carbamimidoyl]sulfanyl-2-phenylacetic acid Traditional Name: 2-[[N-benzyl-N-methyl-N'-(4-nitrophenyl)amidino]thio]-2-phenyl-acetic acid Formula: C23H21N3O4S MolecularWeight: 435.49554

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C(=NC2=CC=C(C=C2)[N+](=O)[O-])SC(C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CN(CC1=CC=CC=C1)C(=NC2=CC=C(C=C2)[N+](=O)[O-])SC(C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C23H21N3O4S/c1-25(16-17-8-4-2-5-9-17)23(24-19-12-14-20(15-13-19)26(29)30)31-21(22(27)28)18-10-6-3-7-11-18/h2-15,21H,16H2,1H3,(H,27,28)