2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

C15H20F3IN6S — CID 111775491

About 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide

2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111775491) has the molecular formula C15H20F3IN6S and a molecular weight of 500.33 g/mol. Its IUPAC name is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111775491
• Molecular Formula: C15H20F3IN6S
• Molecular Weight: 500.33 g/mol
• Exact Mass: 500.05
• IUPAC Name: 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1cccs1.I
• InChI: InChI=1S/C15H19F3N6S.HI/c1-19-13(20-6-4-11-3-2-10-25-11)22-8-9-23-14-21-7-5-12(24-14)15(16,17)18;/h2-3,5,7,10H,4,6,8-9H2,1H3,(H2,19,20,22)(H,21,23,24);1H
• InChIKey: XQJJSMFRNFZKNT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 74.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide (CID 111775491) is 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1nccc(C(F)(F)F)n1)NCCc1cccs1.I.

What is the InChIKey of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

The InChIKey is XQJJSMFRNFZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6S.HI/c1-19-13(20-6-4-11-3-2-10-25-11)22-8-9-23-14-21-7-5-12(24-14)15(16,17)18;/h2-3,5,7,10H,4,6,8-9H2,1H3,(H2,19,20,22)(H,21,23,24);1H.

What are the key properties of 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide?

2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 500.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111775491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).