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

Systemtic Name: S-[2-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate Openeye Name: S-[2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate CAS Name: N-[2-(1-pyridin-1-iumyl)ethyl]carbamothioic acid S-[2-[[[(2S)-1-amino-1-oxopropan-2-yl]amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate Traditional Name: N-(2-pyridin-1-ium-1-ylethyl)thiocarbamic acid S-[2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]carbamoyl]phenyl] ester Formula: C18H21N4O3S+ MolecularWeight: 373.44934

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O3S/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)/p+1/t13-/m0/s1