1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C24H37IN4OS — CID 111620643

About 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620643) has the molecular formula C24H37IN4OS and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620643
• Molecular Formula: C24H37IN4OS
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCc1nc(CC)c(C)s1.I
• InChI: InChI=1S/C24H36N4OS.HI/c1-5-21-18(4)30-22(28-21)13-14-26-24(25-6-2)27-16-20-8-7-15-29-23(20)19-11-9-17(3)10-12-19;/h9-12,20,23H,5-8,13-16H2,1-4H3,(H2,25,26,27);1H
• InChIKey: ZXRFDCURLKZCNF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.21
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-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620643) is 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCc1nc(CC)c(C)s1.I.

What is the InChIKey of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is ZXRFDCURLKZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4OS.HI/c1-5-21-18(4)30-22(28-21)13-14-26-24(25-6-2)27-16-20-8-7-15-29-23(20)19-11-9-17(3)10-12-19;/h9-12,20,23H,5-8,13-16H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 556.56 g/mol, XLogP of 5.21, 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-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).