1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C20H29F4IN4OS — CID 111889354

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111889354) has the molecular formula C20H29F4IN4OS and a molecular weight of 576.44 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111889354
• Molecular Formula: C20H29F4IN4OS
• Molecular Weight: 576.44 g/mol
• Exact Mass: 576.10
• IUPAC Name: 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1(N2CCOCC2)CCSC1.I
• InChI: InChI=1S/C20H28F4N4OS.HI/c1-2-25-18(26-12-15-3-4-16(21)11-17(15)20(22,23)24)27-13-19(5-10-30-14-19)28-6-8-29-9-7-28;/h3-4,11H,2,5-10,12-14H2,1H3,(H2,25,26,27);1H
• InChIKey: SSAQCVJRIWOOKW-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	3.73
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-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111889354) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1(N2CCOCC2)CCSC1.I.

What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is SSAQCVJRIWOOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N4OS.HI/c1-2-25-18(26-12-15-3-4-16(21)11-17(15)20(22,23)24)27-13-19(5-10-30-14-19)28-6-8-29-9-7-28;/h3-4,11H,2,5-10,12-14H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 576.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111889354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).