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

C16H19ClF3IN4OS — CID 111688949

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

1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688949) has the molecular formula C16H19ClF3IN4OS and a molecular weight of 534.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111688949
• Molecular Formula: C16H19ClF3IN4OS
• Molecular Weight: 534.77 g/mol
• Exact Mass: 534.00
• IUPAC Name: 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCOc1ccc(Cl)cc1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C16H18ClF3N4OS.HI/c1-21-15(23-8-9-25-12-4-2-11(17)3-5-12)22-7-6-14-24-13(10-26-14)16(18,19)20;/h2-5,10H,6-9H2,1H3,(H2,21,22,23);1H
• InChIKey: IIPSSDWDAVZWSN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 58.54 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	534.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688949) is 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(Cl)cc1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is IIPSSDWDAVZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS.HI/c1-21-15(23-8-9-25-12-4-2-11(17)3-5-12)22-7-6-14-24-13(10-26-14)16(18,19)20;/h2-5,10H,6-9H2,1H3,(H2,21,22,23);1H.

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

1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 534.77 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).