S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide

Systemtic Name: S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Openeye Name: S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide CAS Name: N-[2-(1-pyridin-1-iumyl)ethyl]carbamothioic acid S-[2-[[(3-amino-3-oxopropyl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-pyridin-1-ium-1-ylethyl)carbamothioate bromide Traditional Name: N-(2-pyridin-1-ium-1-ylethyl)thiocarbamic acid S-[2-[(3-amino-3-keto-propyl)carbamoyl]phenyl] ester bromide Formula: C18H21BrN4O3S MolecularWeight: 453.35334

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N4O3S.BrH/c19-16(23)8-9-20-17(24)14-6-2-3-7-15(14)26-18(25)21-10-13-22-11-4-1-5-12-22;/h1-7,11-12H,8-10,13H2,(H3-,19,20,21,23,24,25);1H