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

C16H19ClF3IN4S — CID 111688953

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688953) has the molecular formula C16H19ClF3IN4S and a molecular weight of 518.77 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111688953
• Molecular Formula: C16H19ClF3IN4S
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.00
• IUPAC Name: 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(Cl)c1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C16H18ClF3N4S.HI/c1-21-15(22-7-5-11-3-2-4-12(17)9-11)23-8-6-14-24-13(10-25-14)16(18,19)20;/h2-4,9-10H,5-8H2,1H3,(H2,21,22,23);1H
• InChIKey: RUJPZQSJQALVQE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
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 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688953) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1cccc(Cl)c1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is RUJPZQSJQALVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4S.HI/c1-21-15(22-7-5-11-3-2-4-12(17)9-11)23-8-6-14-24-13(10-25-14)16(18,19)20;/h2-4,9-10H,5-8H2,1H3,(H2,21,22,23);1H.

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

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 518.77 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).