1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

C21H33IN4O2S — CID 109454933

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 109454933) has the molecular formula C21H33IN4O2S and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109454933
• Molecular Formula: C21H33IN4O2S
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.14
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1OC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C21H32N4O2S.HI/c1-15(26-7)19-24-17(14-28-19)13-25(6)20(22-5)23-12-16-10-8-9-11-18(16)27-21(2,3)4;/h8-11,14-15H,12-13H2,1-7H3,(H,22,23);1H
• InChIKey: XBCLXAMMAIFAPM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (CID 109454933) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(C)(C)C)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XBCLXAMMAIFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S.HI/c1-15(26-7)19-24-17(14-28-19)13-25(6)20(22-5)23-12-16-10-8-9-11-18(16)27-21(2,3)4;/h8-11,14-15H,12-13H2,1-7H3,(H,22,23);1H.

What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109454933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).