O-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxidanidyl-imidazolidin-1-ium-2-yl] N-(4-hexylphenyl)carbamothioate

Systemtic Name: O-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxidanidyl-imidazolidin-1-ium-2-yl] N-(4-hexylphenyl)carbamothioate Openeye Name: O-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] N-(4-hexylphenyl)carbamothioate CAS Name: N-(4-hexylphenyl)carbamothioic acid O-[[1-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-methyl-1-oxido-2-imidazolidin-1-iumyl]] ester IUPAC Name: O-[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxidoimidazolidin-1-ium-2-yl] N-(4-hexylphenyl)carbamothioate Traditional Name: N-(4-hexylphenyl)thiocarbamic acid O-[1-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] ester Formula: C21H31N5O2S3 MolecularWeight: 481.69814

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)NC(=S)OC2N(CC[N+]2(C3=NN=C(S3)SCC)[O-])C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)NC(=S)OC2N(CC[N+]2(C3=NN=C(S3)SCC)[O-])C

InChI

InChI=1S/C21H31N5O2S3/c1-4-6-7-8-9-16-10-12-17(13-11-16)22-19(29)28-21-25(3)14-15-26(21,27)18-23-24-20(31-18)30-5-2/h10-13,21H,4-9,14-15H2,1-3H3,(H,22,29)