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

C12H20F3IN4O2S2 — CID 111687959

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

2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687959) has the molecular formula C12H20F3IN4O2S2 and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111687959
• Molecular Formula: C12H20F3IN4O2S2
• Molecular Weight: 500.35 g/mol
• Exact Mass: 500.00
• IUPAC Name: 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCS(C)(=O)=O)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C12H19F3N4O2S2.HI/c1-16-11(17-5-3-7-23(2,20)21)18-6-4-10-19-9(8-22-10)12(13,14)15;/h8H,3-7H2,1-2H3,(H2,16,17,18);1H
• InChIKey: SUGMIBXPJGOBMK-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
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-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687959) is 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCCS(C)(=O)=O)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is SUGMIBXPJGOBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S2.HI/c1-16-11(17-5-3-7-23(2,20)21)18-6-4-10-19-9(8-22-10)12(13,14)15;/h8H,3-7H2,1-2H3,(H2,16,17,18);1H.

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

2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(3-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).