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

C17H19F3IN5S — CID 111689173

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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111689173) has the molecular formula C17H19F3IN5S and a molecular weight of 509.34 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111689173
• Molecular Formula: C17H19F3IN5S
• Molecular Weight: 509.34 g/mol
• Exact Mass: 509.04
• IUPAC Name: 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C#N)cc1)NCCc1nc(C(F)(F)F)cs1.I
• InChI: InChI=1S/C17H18F3N5S.HI/c1-2-22-16(24-10-13-5-3-12(9-21)4-6-13)23-8-7-15-25-14(11-26-15)17(18,19)20;/h3-6,11H,2,7-8,10H2,1H3,(H2,22,23,24);1H
• InChIKey: UXSZOBRXEIQMES-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 73.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111689173) is 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1)NCCc1nc(C(F)(F)F)cs1.I.

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

The InChIKey is UXSZOBRXEIQMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5S.HI/c1-2-22-16(24-10-13-5-3-12(9-21)4-6-13)23-8-7-15-25-14(11-26-15)17(18,19)20;/h3-6,11H,2,7-8,10H2,1H3,(H2,22,23,24);1H.

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

2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 509.34 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111689173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).