1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C18H24F3IN4S — CID 111515962

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111515962) has the molecular formula C18H24F3IN4S and a molecular weight of 512.38 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111515962
• Molecular Formula: C18H24F3IN4S
• Molecular Weight: 512.38 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCc1cnc(CCN/C(=N\C)NC(C)c2cccc(C(F)(F)F)c2)s1.I
• InChI: InChI=1S/C18H23F3N4S.HI/c1-4-15-11-24-16(26-15)8-9-23-17(22-3)25-12(2)13-6-5-7-14(10-13)18(19,20)21;/h5-7,10-12H,4,8-9H2,1-3H3,(H2,22,23,25);1H
• InChIKey: NICZTTWYKRERDQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	4.81
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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111515962) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NC(C)c2cccc(C(F)(F)F)c2)s1.I.

What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The InChIKey is NICZTTWYKRERDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4S.HI/c1-4-15-11-24-16(26-15)8-9-23-17(22-3)25-12(2)13-6-5-7-14(10-13)18(19,20)21;/h5-7,10-12H,4,8-9H2,1-3H3,(H2,22,23,25);1H.

What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 512.38 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111515962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).