1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide

C17H24Cl2IN5OS — CID 109492627

About 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109492627) has the molecular formula C17H24Cl2IN5OS and a molecular weight of 544.29 g/mol. Its IUPAC name is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109492627
• Molecular Formula: C17H24Cl2IN5OS
• Molecular Weight: 544.29 g/mol
• Exact Mass: 543.01
• IUPAC Name: 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1csc(N(C)C)n1)NCC(O)c1cc(Cl)cc(Cl)c1.I
• InChI: InChI=1S/C17H23Cl2N5OS.HI/c1-4-20-16(21-8-14-10-26-17(23-14)24(2)3)22-9-15(25)11-5-12(18)7-13(19)6-11;/h5-7,10,15,25H,4,8-9H2,1-3H3,(H2,20,21,22);1H
• InChIKey: YFINARGQUOUWCP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.29
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
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-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 109492627) is 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1csc(N(C)C)n1)NCC(O)c1cc(Cl)cc(Cl)c1.I.

What is the InChIKey of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is YFINARGQUOUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N5OS.HI/c1-4-20-16(21-8-14-10-26-17(23-14)24(2)3)22-9-15(25)11-5-12(18)7-13(19)6-11;/h5-7,10,15,25H,4,8-9H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide?

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 544.29 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109492627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).