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

Systemtic Name: O-[3-methyl-1-oxidanidyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)imidazolidin-1-ium-2-yl] 3-hexylbenzenecarbothioate Openeye Name: O-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] 3-hexylbenzenecarbothioate CAS Name: 3-hexylbenzenecarbothioic 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-hexylbenzenecarbothioate Traditional Name: 3-hexylthiobenzoic acid O-[1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxido-imidazolidin-1-ium-2-yl] ester Formula: C22H32N4O2S2 MolecularWeight: 448.64508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H32N4O2S2/c1-5-6-7-8-10-17-11-9-12-18(15-17)20(29)28-22-25(4)13-14-26(22,27)21-24-23-19(30-21)16(2)3/h9,11-12,15-16,22H,5-8,10,13-14H2,1-4H3