methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazin-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[4-[2-(4-pyridyl)ethyl]piperazine-1-carbothioyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[[4-(2-pyridin-4-ylethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[4-(2-pyridin-4-ylethyl)piperazine-1-carbothioyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[4-[2-(4-pyridyl)ethyl]piperazine-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H28N4O2S2 MolecularWeight: 396.57052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=S)N1CCN(CC1)CCC2=CC=NC=C2

Isomeric SMILES

COC(=O)C(CCSC)NC(=S)N1CCN(CC1)CCC2=CC=NC=C2

InChI

InChI=1S/C18H28N4O2S2/c1-24-17(23)16(6-14-26-2)20-18(25)22-12-10-21(11-13-22)9-5-15-3-7-19-8-4-15/h3-4,7-8,16H,5-6,9-14H2,1-2H3,(H,20,25)