S-[3-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-3-oxidanylidene-2-(phenylmethyl)propyl] pyridine-4-carbothioate

Systemtic Name: S-[3-[(2-azanyl-4-methylsulfanyl-butanoyl)amino]-3-oxidanylidene-2-(phenylmethyl)propyl] pyridine-4-carbothioate Openeye Name: S-[3-[(2-amino-4-methylsulfanyl-butanoyl)amino]-2-benzyl-3-oxo-propyl] pyridine-4-carbothioate CAS Name: 4-pyridinecarbothioic acid S-[3-[[2-amino-4-(methylthio)-1-oxobutyl]amino]-3-oxo-2-(phenylmethyl)propyl] ester IUPAC Name: S-[3-[(2-amino-4-methylsulfanylbutanoyl)amino]-2-benzyl-3-oxopropyl] pyridine-4-carbothioate Traditional Name: pyridine-4-carbothioic acid S-[3-[[2-amino-4-(methylthio)butanoyl]amino]-2-benzyl-3-keto-propyl] ester Formula: C21H25N3O3S2 MolecularWeight: 431.5715

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)CSC(=O)C2=CC=NC=C2)N

Isomeric SMILES

CSCCC(C(=O)NC(=O)C(CC1=CC=CC=C1)CSC(=O)C2=CC=NC=C2)N

InChI

InChI=1S/C21H25N3O3S2/c1-28-12-9-18(22)20(26)24-19(25)17(13-15-5-3-2-4-6-15)14-29-21(27)16-7-10-23-11-8-16/h2-8,10-11,17-18H,9,12-14,22H2,1H3,(H,24,25,26)