3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C17H25ClIN5OS — CID 109455281

About 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109455281) has the molecular formula C17H25ClIN5OS and a molecular weight of 509.85 g/mol. Its IUPAC name is 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 109455281
• Molecular Formula: C17H25ClIN5OS
• Molecular Weight: 509.85 g/mol
• Exact Mass: 509.05
• IUPAC Name: 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(Cl)nc1)N(C)Cc1csc(C(C)OC)n1.I
• InChI: InChI=1S/C17H24ClN5OS.HI/c1-12(24-4)16-22-14(11-25-16)10-23(3)17(19-2)20-8-7-13-5-6-15(18)21-9-13;/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,20);1H
• InChIKey: WOWAYVWTGWXGCS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 62.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.85
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109455281) is 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCc1ccc(Cl)nc1)N(C)Cc1csc(C(C)OC)n1.I.

What is the InChIKey of 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is WOWAYVWTGWXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5OS.HI/c1-12(24-4)16-22-14(11-25-16)10-23(3)17(19-2)20-8-7-13-5-6-15(18)21-9-13;/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,19,20);1H.

What are the key properties of 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?

3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 509.85 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109455281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).