1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C17H28IN5O3S — CID 111140810

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111140810) has the molecular formula C17H28IN5O3S and a molecular weight of 509.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111140810
• Molecular Formula: C17H28IN5O3S
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.10
• IUPAC Name: 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C17H27N5O3S.HI/c1-13-11-22(6-7-25-13)16-4-3-14(9-19-16)10-20-17(18-2)21-15-5-8-26(23,24)12-15;/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H2,18,20,21);1H
• InChIKey: ATCPSBKURNMDPW-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	0.78
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111140810) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCOC(C)C2)nc1)NC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is ATCPSBKURNMDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S.HI/c1-13-11-22(6-7-25-13)16-4-3-14(9-19-16)10-20-17(18-2)21-15-5-8-26(23,24)12-15;/h3-4,9,13,15H,5-8,10-12H2,1-2H3,(H2,18,20,21);1H.

What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 509.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111140810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).