1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C17H28Cl2IN3O2S — CID 109492368

About 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109492368) has the molecular formula C17H28Cl2IN3O2S and a molecular weight of 536.31 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109492368
• Molecular Formula: C17H28Cl2IN3O2S
• Molecular Weight: 536.31 g/mol
• Exact Mass: 535.03
• IUPAC Name: 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCS(=O)C(C)(C)C.I
• InChI: InChI=1S/C17H27Cl2N3O2S.HI/c1-5-20-16(21-6-7-25(24)17(2,3)4)22-11-15(23)12-8-13(18)10-14(19)9-12;/h8-10,15,23H,5-7,11H2,1-4H3,(H2,20,21,22);1H
• InChIKey: YJWCDLSSPKJUNK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 73.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.31
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 109492368) is 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(Cl)cc(Cl)c1)NCCS(=O)C(C)(C)C.I.

What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is YJWCDLSSPKJUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2N3O2S.HI/c1-5-20-16(21-6-7-25(24)17(2,3)4)22-11-15(23)12-8-13(18)10-14(19)9-12;/h8-10,15,23H,5-7,11H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?

1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 536.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109492368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).