2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C20H32IN5S — CID 111637307

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637307) has the molecular formula C20H32IN5S and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111637307
• Molecular Formula: C20H32IN5S
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1cnn(C)c1)NCC1(c2cccs2)CCCCC1.I
• InChI: InChI=1S/C20H31N5S.HI/c1-21-19(22-12-6-8-17-14-24-25(2)15-17)23-16-20(10-4-3-5-11-20)18-9-7-13-26-18;/h7,9,13-15H,3-6,8,10-12,16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: KYQNGPJGLJGLMH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637307) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCc1cnn(C)c1)NCC1(c2cccs2)CCCCC1.I.

What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is KYQNGPJGLJGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S.HI/c1-21-19(22-12-6-8-17-14-24-25(2)15-17)23-16-20(10-4-3-5-11-20)18-9-7-13-26-18;/h7,9,13-15H,3-6,8,10-12,16H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 501.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).