1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H33IN4O2S2 — CID 109468961

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109468961) has the molecular formula C19H33IN4O2S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109468961
• Molecular Formula: C19H33IN4O2S2
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.11
• IUPAC Name: 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCC1(CN/C(=N\C)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)CCC1.I
• InChI: InChI=1S/C19H32N4O2S2.HI/c1-3-19(10-7-11-19)15-22-18(20-2)21-14-16-8-9-17(26-16)27(24,25)23-12-5-4-6-13-23;/h8-9H,3-7,10-15H2,1-2H3,(H2,20,21,22);1H
• InChIKey: PMJDVJYFXGDXBA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 109468961) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)CCC1.I.

What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is PMJDVJYFXGDXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S2.HI/c1-3-19(10-7-11-19)15-22-18(20-2)21-14-16-8-9-17(26-16)27(24,25)23-12-5-4-6-13-23;/h8-9H,3-7,10-15H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 540.54 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109468961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).