2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate; propan-2-ylazanium

Systemtic Name: 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate; propan-2-ylazanium Openeye Name: isopropylammonium; 2-(4-isopropyl-4-methyl-5-thioxo-1H-imidazol-2-yl)benzoate CAS Name: 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate; propan-2-ylammonium IUPAC Name: 2-(4-methyl-4-propan-2-yl-5-sulfanylidene-1H-imidazol-2-yl)benzoate; propan-2-ylazanium Traditional Name: isopropylammonium; 2-(4-isopropyl-4-methyl-5-thioxo-2-imidazolin-2-yl)benzoate Formula: C17H25N3O2S MolecularWeight: 335.4643

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.CC(C)[NH3+]

Isomeric SMILES

CC(C)C1(C(=S)NC(=N1)C2=CC=CC=C2C(=O)[O-])C.CC(C)[NH3+]

InChI

InChI=1S/C14H16N2O2S.C3H9N/c1-8(2)14(3)13(19)15-11(16-14)9-6-4-5-7-10(9)12(17)18;1-3(2)4/h4-8H,1-3H3,(H,17,18)(H,15,16,19);3H,4H2,1-2H3