1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C18H28IN5O2S — CID 111531926

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111531926) has the molecular formula C18H28IN5O2S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111531926
• Molecular Formula: C18H28IN5O2S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 505.10
• IUPAC Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1cnc(CCN/C(=N\C)NCc2cccnc2OCCOC)s1.I
• InChI: InChI=1S/C18H27N5O2S.HI/c1-4-15-13-22-16(26-15)7-9-21-18(19-2)23-12-14-6-5-8-20-17(14)25-11-10-24-3;/h5-6,8,13H,4,7,9-12H2,1-3H3,(H2,19,21,23);1H
• InChIKey: UCAHGYXCFJBMJD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111531926) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCc2cccnc2OCCOC)s1.I.

What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is UCAHGYXCFJBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S.HI/c1-4-15-13-22-16(26-15)7-9-21-18(19-2)23-12-14-6-5-8-20-17(14)25-11-10-24-3;/h5-6,8,13H,4,7,9-12H2,1-3H3,(H2,19,21,23);1H.

What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.43 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111531926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).