ethyl (E)-3-(phenylcarbamothioylamino)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-prop-2-enoate

Systemtic Name: ethyl (E)-3-(phenylcarbamothioylamino)-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-prop-2-enoate Openeye Name: ethyl (E)-2-(4-benzylpiperazin-4-ium-1-carbonyl)-3-(phenylcarbamothioylamino)prop-2-enoate CAS Name: (E)-3-[[anilino(sulfanylidene)methyl]amino]-2-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-2-propenoic acid ethyl ester IUPAC Name: ethyl (E)-2-(4-benzylpiperazin-4-ium-1-carbonyl)-3-(phenylcarbamothioylamino)prop-2-enoate Traditional Name: (E)-2-(4-benzylpiperazin-4-ium-1-carbonyl)-3-(phenylthiocarbamoylamino)acrylic acid ethyl ester Formula: C24H29N4O3S+ MolecularWeight: 453.57706

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CNC(=S)NC1=CC=CC=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)/C(=C/NC(=S)NC1=CC=CC=C1)/C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C24H28N4O3S/c1-2-31-23(30)21(17-25-24(32)26-20-11-7-4-8-12-20)22(29)28-15-13-27(14-16-28)18-19-9-5-3-6-10-19/h3-12,17H,2,13-16,18H2,1H3,(H2,25,26,32)/p+1/b21-17+