1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C20H26ClIN6S — CID 111515457

About 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111515457) has the molecular formula C20H26ClIN6S and a molecular weight of 544.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111515457
• Molecular Formula: C20H26ClIN6S
• Molecular Weight: 544.89 g/mol
• Exact Mass: 544.07
• IUPAC Name: 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1cccs1)NC(C)c1cccc(Cl)c1.I
• InChI: InChI=1S/C20H25ClN6S.HI/c1-3-19-26-24-14-27(19)10-9-22-20(23-13-18-8-5-11-28-18)25-15(2)16-6-4-7-17(21)12-16;/h4-8,11-12,14-15H,3,9-10,13H2,1-2H3,(H2,22,23,25);1H
• InChIKey: BOKKMHARBMBCJT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111515457) is 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1cccs1)NC(C)c1cccc(Cl)c1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is BOKKMHARBMBCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6S.HI/c1-3-19-26-24-14-27(19)10-9-22-20(23-13-18-8-5-11-28-18)25-15(2)16-6-4-7-17(21)12-16;/h4-8,11-12,14-15H,3,9-10,13H2,1-2H3,(H2,22,23,25);1H.

What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 544.89 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).