1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H28FIN4O2S2 — CID 109445734

About 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445734) has the molecular formula C19H28FIN4O2S2 and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109445734
• Molecular Formula: C19H28FIN4O2S2
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.07
• IUPAC Name: 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nc(CCN/C(=N\C)NCc2cc(F)ccc2CS(C)(=O)=O)sc1C.I
• InChI: InChI=1S/C19H27FN4O2S2.HI/c1-5-17-13(2)27-18(24-17)8-9-22-19(21-3)23-11-15-10-16(20)7-6-14(15)12-28(4,25)26;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23);1H
• InChIKey: FCOBUGHOKLGEGF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
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-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445734) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCc2cc(F)ccc2CS(C)(=O)=O)sc1C.I.

What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is FCOBUGHOKLGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2S2.HI/c1-5-17-13(2)27-18(24-17)8-9-22-19(21-3)23-11-15-10-16(20)7-6-14(15)12-28(4,25)26;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).