S-[2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide

Systemtic Name: S-[2-[[(2R)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Openeye Name: S-[2-[[(1R)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide CAS Name: N-[2-(1-pyridin-1-iumyl)ethyl]carbamothioic acid S-[2-[[[(2R)-1-amino-1-oxopropan-2-yl]amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Traditional Name: N-(2-pyridin-1-ium-1-ylethyl)thiocarbamic acid S-[2-[[(1R)-2-amino-2-keto-1-methyl-ethyl]carbamoyl]phenyl] ester bromide Formula: C18H21BrN4O3S MolecularWeight: 453.35334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NCC[N+]2=CC=CC=C2.[Br-]

Isomeric SMILES

C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NCC[N+]2=CC=CC=C2.[Br-]

InChI

InChI=1S/C18H20N4O3S.BrH/c1-13(16(19)23)21-17(24)14-7-3-4-8-15(14)26-18(25)20-9-12-22-10-5-2-6-11-22;/h2-8,10-11,13H,9,12H2,1H3,(H3-,19,20,21,23,24,25);1H/t13-;/m1./s1