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

C18H28F3IN4S — CID 111299254

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

2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111299254) has the molecular formula C18H28F3IN4S and a molecular weight of 516.42 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111299254
• Molecular Formula: C18H28F3IN4S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(SC)cc1.I
• InChI: InChI=1S/C18H27F3N4S.HI/c1-4-22-17(23-15-9-10-25(12-15)13-18(19,20)21)24(2)11-14-5-7-16(26-3)8-6-14;/h5-8,15H,4,9-13H2,1-3H3,(H,22,23);1H
• InChIKey: AOTAJDZPKKNVTH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111299254) is 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(SC)cc1.I.

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

The InChIKey is AOTAJDZPKKNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4S.HI/c1-4-22-17(23-15-9-10-25(12-15)13-18(19,20)21)24(2)11-14-5-7-16(26-3)8-6-14;/h5-8,15H,4,9-13H2,1-3H3,(H,22,23);1H.

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

2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).