1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C20H37IN4O2S — CID 111650351

About 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111650351) has the molecular formula C20H37IN4O2S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111650351
• Molecular Formula: C20H37IN4O2S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.17
• IUPAC Name: 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C)CCCOC)NCC(C)CSc1ccccc1OC.I
• InChI: InChI=1S/C20H36N4O2S.HI/c1-17(16-27-19-10-7-6-9-18(19)26-5)15-23-20(21-2)22-11-13-24(3)12-8-14-25-4;/h6-7,9-10,17H,8,11-16H2,1-5H3,(H2,21,22,23);1H
• InChIKey: MGDSZJPWDWCXDO-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111650351) is 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCC(C)CSc1ccccc1OC.I.

What is the InChIKey of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is MGDSZJPWDWCXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S.HI/c1-17(16-27-19-10-7-6-9-18(19)26-5)15-23-20(21-2)22-11-13-24(3)12-8-14-25-4;/h6-7,9-10,17H,8,11-16H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.51 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111650351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).