[3-[4-(2-methylpropoxy)phenyl]-1-phenyl-pyrazol-4-yl]methyl carbamimidothioate hydrochloride

Systemtic Name: [3-[4-(2-methylpropoxy)phenyl]-1-phenyl-pyrazol-4-yl]methyl carbamimidothioate hydrochloride Openeye Name: 2-[[3-(4-isobutoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]isothiourea hydrochloride CAS Name: carbamimidothioic acid [3-[4-(2-methylpropoxy)phenyl]-1-phenyl-4-pyrazolyl]methyl ester hydrochloride IUPAC Name: [3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methyl carbamimidothioate hydrochloride Traditional Name: 2-[[3-(4-isobutoxyphenyl)-1-phenyl-pyrazol-4-yl]methyl]isothiourea hydrochloride Formula: C21H25ClN4OS MolecularWeight: 416.9674

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC1=CC=C(C=C1)C2=NN(C=C2CSC(=N)N)C3=CC=CC=C3.Cl

Isomeric SMILES

CC(C)COC1=CC=C(C=C1)C2=NN(C=C2CSC(=N)N)C3=CC=CC=C3.Cl

InChI

InChI=1S/C21H24N4OS.ClH/c1-15(2)13-26-19-10-8-16(9-11-19)20-17(14-27-21(22)23)12-25(24-20)18-6-4-3-5-7-18;/h3-12,15H,13-14H2,1-2H3,(H3,22,23);1H