1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide

C18H27F3IN3O3S — CID 109464667

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (PubChem CID 109464667) has the molecular formula C18H27F3IN3O3S and a molecular weight of 549.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
• PubChem CID: 109464667
• Molecular Formula: C18H27F3IN3O3S
• Molecular Weight: 549.40 g/mol
• Exact Mass: 549.08
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
• SMILES: CCC(CN/C(=N/C)NCC1CCS(=O)(=O)C1)Oc1cccc(C(F)(F)F)c1.I
• InChI: InChI=1S/C18H26F3N3O3S.HI/c1-3-15(27-16-6-4-5-14(9-16)18(19,20)21)11-24-17(22-2)23-10-13-7-8-28(25,26)12-13;/h4-6,9,13,15H,3,7-8,10-12H2,1-2H3,(H2,22,23,24);1H
• InChIKey: UHPGJFIVTNMNCZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	3.08
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-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (CID 109464667) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is CCC(CN/C(=N/C)NCC1CCS(=O)(=O)C1)Oc1cccc(C(F)(F)F)c1.I.

What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?

The InChIKey is UHPGJFIVTNMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S.HI/c1-3-15(27-16-6-4-5-14(9-16)18(19,20)21)11-24-17(22-2)23-10-13-7-8-28(25,26)12-13;/h4-6,9,13,15H,3,7-8,10-12H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is sourced from PubChem (CID 109464667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).