1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C18H24F3IN4O2S — CID 111615011

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615011) has the molecular formula C18H24F3IN4O2S and a molecular weight of 544.38 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111615011
• Molecular Formula: C18H24F3IN4O2S
• Molecular Weight: 544.38 g/mol
• Exact Mass: 544.06
• IUPAC Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1cc(OC)ccc1OC.I
• InChI: InChI=1S/C18H23F3N4O2S.HI/c1-4-22-17(24-10-16-25-15(11-28-16)18(19,20)21)23-8-7-12-9-13(26-2)5-6-14(12)27-3;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WXLDECJRMPDRHS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 67.77 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	544.38
LogP ≤ 5	4.09
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-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615011) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1cc(OC)ccc1OC.I.

What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is WXLDECJRMPDRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S.HI/c1-4-22-17(24-10-16-25-15(11-28-16)18(19,20)21)23-8-7-12-9-13(26-2)5-6-14(12)27-3;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 544.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).