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

C₁₆H₂₇IN₄O₂S₂ — CID 111867815

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

1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111867815) has the molecular formula C₁₆H₂₇IN₄O₂S₂ and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111867815
• Molecular Formula: C₁₆H₂₇IN₄O₂S₂
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.06
• IUPAC Name: 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1CC1.I
• InChI: InChI=1S/C16H26N4O2S2.HI/c1-17-16(18-11-13-5-6-13)19-12-14-7-8-15(23-14)24(21,22)20-9-3-2-4-10-20;/h7-8,13H,2-6,9-12H2,1H3,(H2,17,18,19);1H
• InChIKey: YRIGRTNWZNNBMI-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	2.62
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-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111867815) is 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC1CC1.I.

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

The InChIKey is YRIGRTNWZNNBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2.HI/c1-17-16(18-11-13-5-6-13)19-12-14-7-8-15(23-14)24(21,22)20-9-3-2-4-10-20;/h7-8,13H,2-6,9-12H2,1H3,(H2,17,18,19);1H.

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

1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111867815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111867815 — identifiers, structure, computed properties (public domain)

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