2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H33IN4O3S2 — CID 111528640

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111528640) has the molecular formula C20H33IN4O3S2 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111528640
• Molecular Formula: C20H33IN4O3S2
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.10
• IUPAC Name: 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC1CCC(SC)C1.I
• InChI: InChI=1S/C20H32N4O3S2.HI/c1-21-20(24-16-7-8-18(12-16)28-2)22-13-15-5-9-19(10-6-15)29(25,26)23-14-17-4-3-11-27-17;/h5-6,9-10,16-18,23H,3-4,7-8,11-14H2,1-2H3,(H2,21,22,24);1H
• InChIKey: DVZYDPDZRARPKB-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
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 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111528640) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC1CCC(SC)C1.I.

What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is DVZYDPDZRARPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2.HI/c1-21-20(24-16-7-8-18(12-16)28-2)22-13-15-5-9-19(10-6-15)29(25,26)23-14-17-4-3-11-27-17;/h5-6,9-10,16-18,23H,3-4,7-8,11-14H2,1-2H3,(H2,21,22,24);1H.

What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111528640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).