1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

C17H28ClIN4O3S — CID 111308109

About 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111308109) has the molecular formula C17H28ClIN4O3S and a molecular weight of 530.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111308109
• Molecular Formula: C17H28ClIN4O3S
• Molecular Weight: 530.86 g/mol
• Exact Mass: 530.06
• IUPAC Name: 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)CCOc1ccc(Cl)cc1.I
• InChI: InChI=1S/C17H27ClN4O3S.HI/c1-19-17(20-7-8-22-10-13-26(23,24)14-11-22)21(2)9-12-25-16-5-3-15(18)4-6-16;/h3-6H,7-14H2,1-2H3,(H,19,20);1H
• InChIKey: IKUJCZVEODYJIW-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.86
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111308109) is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCN1CCS(=O)(=O)CC1)N(C)CCOc1ccc(Cl)cc1.I.

What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is IKUJCZVEODYJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3S.HI/c1-19-17(20-7-8-22-10-13-26(23,24)14-11-22)21(2)9-12-25-16-5-3-15(18)4-6-16;/h3-6H,7-14H2,1-2H3,(H,19,20);1H.

What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide?

1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 530.86 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111308109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).