(2-tert-butyl-6-methyl-3-oxidanyl-pyridin-4-yl)methyl carbamimidothioate hydrate trihydrochloride

Systemtic Name: (2-tert-butyl-6-methyl-3-oxidanyl-pyridin-4-yl)methyl carbamimidothioate hydrate trihydrochloride Openeye Name: 2-[(2-tert-butyl-3-hydroxy-6-methyl-4-pyridyl)methyl]isothiourea hydrate trihydrochloride CAS Name: carbamimidothioic acid (2-tert-butyl-3-hydroxy-6-methyl-4-pyridinyl)methyl ester hydrate trihydrochloride IUPAC Name: (2-tert-butyl-3-hydroxy-6-methylpyridin-4-yl)methyl carbamimidothioate hydrate trihydrochloride Traditional Name: 2-[(2-tert-butyl-3-hydroxy-6-methyl-4-pyridyl)methyl]isothiourea hydrate trihydrochloride Formula: C12H24Cl3N3O2S MolecularWeight: 380.76186

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C(=C1)CSC(=N)N)O)C(C)(C)C.O.Cl.Cl.Cl

Isomeric SMILES

CC1=NC(=C(C(=C1)CSC(=N)N)O)C(C)(C)C.O.Cl.Cl.Cl

InChI

InChI=1S/C12H19N3OS.3ClH.H2O/c1-7-5-8(6-17-11(13)14)9(16)10(15-7)12(2,3)4;;;;/h5,16H,6H2,1-4H3,(H3,13,14);3*1H;1H2