methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C18H25N4O2S2+ MolecularWeight: 393.5467

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2

Isomeric SMILES

COC(=O)CCCNC(=S)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C18H24N4O2S2/c1-24-17(23)7-4-8-19-18(25)22-11-9-21(10-12-22)13-16-20-14-5-2-3-6-15(14)26-16/h2-3,5-6H,4,7-13H2,1H3,(H,19,25)/p+1