1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C22H31IN6OS — CID 111518916

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111518916) has the molecular formula C22H31IN6OS and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111518916
• Molecular Formula: C22H31IN6OS
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.13
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\Cc1cccs1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C22H30N6OS.HI/c1-4-21-27-26-16-28(21)12-11-24-22(25-15-19-6-5-13-30-19)23-10-9-18-14-17(2)7-8-20(18)29-3;/h5-8,13-14,16H,4,9-12,15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: DORACSSVMZUUFD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111518916) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N\Cc1cccs1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is DORACSSVMZUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS.HI/c1-4-21-27-26-16-28(21)12-11-24-22(25-15-19-6-5-13-30-19)23-10-9-18-14-17(2)7-8-20(18)29-3;/h5-8,13-14,16H,4,9-12,15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111518916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).