S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate

Systemtic Name: S-[2-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate Openeye Name: S-[2-[(3-amino-3-oxo-propyl)carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate CAS Name: N-(2-bromoethyl)carbamothioic acid S-[2-[[(3-amino-3-oxopropyl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-(2-bromoethyl)carbamothioate Traditional Name: N-(2-bromoethyl)thiocarbamic acid S-[2-[(3-amino-3-keto-propyl)carbamoyl]phenyl] ester Formula: C13H16BrN3O3S MolecularWeight: 374.25344

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)NCCBr

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)NCCBr

InChI

InChI=1S/C13H16BrN3O3S/c14-6-8-17-13(20)21-10-4-2-1-3-9(10)12(19)16-7-5-11(15)18/h1-4H,5-8H2,(H2,15,18)(H,16,19)(H,17,20)