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

C17H31IN4O2S2 — CID 110944017

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

1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110944017) has the molecular formula C17H31IN4O2S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110944017
• Molecular Formula: C17H31IN4O2S2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.09
• IUPAC Name: 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NC(C)CC.I
• InChI: InChI=1S/C17H30N4O2S2.HI/c1-4-14(3)20-17(18-5-2)19-13-15-9-10-16(24-15)25(22,23)21-11-7-6-8-12-21;/h9-10,14H,4-8,11-13H2,1-3H3,(H2,18,19,20);1H
• InChIKey: FKFTUPZHEVQZJI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	3.39
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-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110944017) is 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NC(C)CC.I.

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

The InChIKey is FKFTUPZHEVQZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S2.HI/c1-4-14(3)20-17(18-5-2)19-13-15-9-10-16(24-15)25(22,23)21-11-7-6-8-12-21;/h9-10,14H,4-8,11-13H2,1-3H3,(H2,18,19,20);1H.

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

1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110944017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).