[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-(phenylmethyl)carbamothioic S-acid

Systemtic Name: [2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]-(phenylmethyl)carbamothioic S-acid Openeye Name: benzyl-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]carbamothioic S-acid CAS Name: [2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]-(phenylmethyl)carbamothioic S-acid IUPAC Name: benzyl-[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]carbamothioic S-acid Traditional Name: benzyl-[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]thiocarbamic S-acid Formula: C25H25N2O3S+ MolecularWeight: 433.5426

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)N(CC4=CC=CC=C4)C(=O)S

Isomeric SMILES

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)N(CC4=CC=CC=C4)C(=O)S

InChI

InChI=1S/C25H24N2O3S/c28-24-12-7-17-27(24,26(25(29)31)18-20-8-3-1-4-9-20)19-21-13-15-23(16-14-21)30-22-10-5-2-6-11-22/h1-6,8-11,13-16H,7,12,17-19H2/p+1