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

C19H22F3IN4OS — CID 111617310

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

1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617310) has the molecular formula C19H22F3IN4OS and a molecular weight of 538.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111617310
• Molecular Formula: C19H22F3IN4OS
• Molecular Weight: 538.38 g/mol
• Exact Mass: 538.05
• IUPAC Name: 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: C#CCOc1ccc(CCN/C(=N/Cc2nc(C(F)(F)F)cs2)NCC)cc1.I
• InChI: InChI=1S/C19H21F3N4OS.HI/c1-3-11-27-15-7-5-14(6-8-15)9-10-24-18(23-4-2)25-12-17-26-16(13-28-17)19(20,21)22;/h1,5-8,13H,4,9-12H2,2H3,(H2,23,24,25);1H
• InChIKey: WMERKAIPUDTQHT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	4.09
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617310) is 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C#CCOc1ccc(CCN/C(=N/Cc2nc(C(F)(F)F)cs2)NCC)cc1.I.

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

The InChIKey is WMERKAIPUDTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS.HI/c1-3-11-27-15-7-5-14(6-8-15)9-10-24-18(23-4-2)25-12-17-26-16(13-28-17)19(20,21)22;/h1,5-8,13H,4,9-12H2,2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 538.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).