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

C24H31IN4O2S — CID 109454583

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109454583) has the molecular formula C24H31IN4O2S and a molecular weight of 566.51 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109454583
• Molecular Formula: C24H31IN4O2S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.12
• IUPAC Name: 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1COc1ccccc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C24H30N4O2S.HI/c1-18(29-4)23-27-21(17-31-23)15-28(3)24(25-2)26-14-19-10-8-9-11-20(19)16-30-22-12-6-5-7-13-22;/h5-13,17-18H,14-16H2,1-4H3,(H,25,26);1H
• InChIKey: GYSXEMZZMUNMQX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	5.25
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-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109454583) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)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-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1COc1ccccc1)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-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is GYSXEMZZMUNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.HI/c1-18(29-4)23-27-21(17-31-23)15-28(3)24(25-2)26-14-19-10-8-9-11-20(19)16-30-22-12-6-5-7-13-22;/h5-13,17-18H,14-16H2,1-4H3,(H,25,26);1H.

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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.51 g/mol, XLogP of 5.25, 9 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-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109454583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).