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

C14H25F3IN5O2S2 — CID 111687599

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

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687599) has the molecular formula C14H25F3IN5O2S2 and a molecular weight of 543.42 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111687599
• Molecular Formula: C14H25F3IN5O2S2
• Molecular Weight: 543.42 g/mol
• Exact Mass: 543.04
• IUPAC Name: 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCS(=O)(=O)N(C)CCCN/C(=N\C)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C14H24F3N5O2S2.HI/c1-4-26(23,24)22(3)9-5-7-19-13(18-2)20-8-6-12-21-11(10-25-12)14(15,16)17;/h10H,4-9H2,1-3H3,(H2,18,19,20);1H
• InChIKey: ONGIPOMJEZDNEL-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	2.16
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 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687599) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is ONGIPOMJEZDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5O2S2.HI/c1-4-26(23,24)22(3)9-5-7-19-13(18-2)20-8-6-12-21-11(10-25-12)14(15,16)17;/h10H,4-9H2,1-3H3,(H2,18,19,20);1H.

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

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 543.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).