1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C21H34IN7O2S — CID 111510698

About 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111510698) has the molecular formula C21H34IN7O2S and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
• PubChem CID: 111510698
• Molecular Formula: C21H34IN7O2S
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.15
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C21H33N7O2S.HI/c1-3-20-26-24-17-28(20)14-12-23-21(25-18-10-15-31(29,30)16-18)22-11-7-13-27(2)19-8-5-4-6-9-19;/h4-6,8-9,17-18H,3,7,10-16H2,1-2H3,(H2,22,23,25);1H
• InChIKey: OJJJLXZHTINAOQ-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 104.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 111510698) is 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCCN(C)c1ccccc1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

The InChIKey is OJJJLXZHTINAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2S.HI/c1-3-20-26-24-17-28(20)14-12-23-21(25-18-10-15-31(29,30)16-18)22-11-7-13-27(2)19-8-5-4-6-9-19;/h4-6,8-9,17-18H,3,7,10-16H2,1-2H3,(H2,22,23,25);1H.

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?

1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 575.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111510698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).