methyl 4-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate CAS Name: 4-[[[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-(4-isopropylbenzyl)piperazin-4-ium-1-carbothioyl]amino]butyric acid methyl ester Formula: C20H32N3O2S+ MolecularWeight: 378.55198

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=S)NCCCC(=O)OC

InChI

InChI=1S/C20H31N3O2S/c1-16(2)18-8-6-17(7-9-18)15-22-11-13-23(14-12-22)20(26)21-10-4-5-19(24)25-3/h6-9,16H,4-5,10-15H2,1-3H3,(H,21,26)/p+1