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

C16H20F3IN4OS — CID 111617232

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

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617232) has the molecular formula C16H20F3IN4OS and a molecular weight of 500.33 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111617232
• Molecular Formula: C16H20F3IN4OS
• Molecular Weight: 500.33 g/mol
• Exact Mass: 500.04
• IUPAC Name: 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCOc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.I
• InChI: InChI=1S/C16H19F3N4OS.HI/c1-3-24-12-6-4-5-11(7-12)8-21-15(20-2)22-9-14-23-13(10-25-14)16(17,18)19;/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22);1H
• InChIKey: WOVLANHNZNRVCQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	4.04
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 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617232) is 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCOc1cccc(CN/C(=N/C)NCc2nc(C(F)(F)F)cs2)c1.I.

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

The InChIKey is WOVLANHNZNRVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS.HI/c1-3-24-12-6-4-5-11(7-12)8-21-15(20-2)22-9-14-23-13(10-25-14)16(17,18)19;/h4-7,10H,3,8-9H2,1-2H3,(H2,20,21,22);1H.

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

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 500.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).