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

C20H32IN3O3S — CID 111620039

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

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111620039) has the molecular formula C20H32IN3O3S and a molecular weight of 521.47 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111620039
• Molecular Formula: C20H32IN3O3S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCS(=O)(=O)C1)NCC1CCCOC1c1ccc(C)cc1.I
• InChI: InChI=1S/C20H31N3O3S.HI/c1-15-5-7-17(8-6-15)19-18(4-3-10-26-19)13-23-20(21-2)22-12-16-9-11-27(24,25)14-16;/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: NPKFRRDWIHPNNY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	2.68
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-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111620039) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)NCC1CCCOC1c1ccc(C)cc1.I.

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

The InChIKey is NPKFRRDWIHPNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.HI/c1-15-5-7-17(8-6-15)19-18(4-3-10-26-19)13-23-20(21-2)22-12-16-9-11-27(24,25)14-16;/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H2,21,22,23);1H.

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

1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 2.68, 5 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-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).