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

Systemtic Name: S-[2-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Openeye Name: S-[2-[(2-amino-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-[[(2-amino-2-oxoethyl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Traditional Name: N-(2-pyridin-1-ium-1-ylethyl)thiocarbamic acid S-[2-[(2-amino-2-keto-ethyl)carbamoyl]phenyl] ester bromide Formula: C17H19BrN4O3S MolecularWeight: 439.32676

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCNC(=O)SC2=CC=CC=C2C(=O)NCC(=O)N.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCNC(=O)SC2=CC=CC=C2C(=O)NCC(=O)N.[Br-]

InChI

InChI=1S/C17H18N4O3S.BrH/c18-15(22)12-20-16(23)13-6-2-3-7-14(13)25-17(24)19-8-11-21-9-4-1-5-10-21;/h1-7,9-10H,8,11-12H2,(H3-,18,19,20,22,23,24);1H