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

C17H29F3IN5S — CID 111915652

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

1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915652) has the molecular formula C17H29F3IN5S and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915652
• Molecular Formula: C17H29F3IN5S
• Molecular Weight: 519.42 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(CC)c(C)s1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H28F3N5S.HI/c1-4-14-12(3)26-15(24-14)6-8-22-16(21-5-2)23-13-7-9-25(10-13)11-17(18,19)20;/h13H,4-11H2,1-3H3,(H2,21,22,23);1H
• InChIKey: PRCIWIXAFFCDGC-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915652) is 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(CC)c(C)s1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is PRCIWIXAFFCDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5S.HI/c1-4-14-12(3)26-15(24-14)6-8-22-16(21-5-2)23-13-7-9-25(10-13)11-17(18,19)20;/h13H,4-11H2,1-3H3,(H2,21,22,23);1H.

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

1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).