O-[3-methyl-1-oxidanidyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)imidazolidin-1-ium-2-yl] 3-pentylbenzenecarbothioate

Systemtic Name: O-[3-methyl-1-oxidanidyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)imidazolidin-1-ium-2-yl] 3-pentylbenzenecarbothioate Openeye Name: O-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] 3-pentylbenzenecarbothioate CAS Name: 3-pentylbenzenecarbothioic acid O-[3-methyl-1-oxido-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-imidazolidin-1-iumyl] ester IUPAC Name: O-[3-methyl-1-oxido-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)imidazolidin-1-ium-2-yl] 3-pentylbenzenecarbothioate Traditional Name: 3-amylthiobenzoic acid O-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] ester Formula: C21H30N4O2S2 MolecularWeight: 434.6185

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=CC(=C1)C(=S)OC2N(CC[N+]2(C3=NN=C(S3)C(C)C)[O-])C

Isomeric SMILES

CCCCCC1=CC=CC(=C1)C(=S)OC2N(CC[N+]2(C3=NN=C(S3)C(C)C)[O-])C

InChI

InChI=1S/C21H30N4O2S2/c1-5-6-7-9-16-10-8-11-17(14-16)19(28)27-21-24(4)12-13-25(21,26)20-23-22-18(29-20)15(2)3/h8,10-11,14-15,21H,5-7,9,12-13H2,1-4H3