1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H31IN6OS — CID 109439950

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109439950) has the molecular formula C20H31IN6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 109439950
• Molecular Formula: C20H31IN6OS
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.13
• IUPAC Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NC1CCCC(S(=O)CC)C1.I
• InChI: InChI=1S/C20H30N6OS.HI/c1-3-21-20(25-17-7-5-8-18(14-17)28(27)4-2)23-15-16-9-11-22-19(13-16)26-12-6-10-24-26;/h6,9-13,17-18H,3-5,7-8,14-15H2,1-2H3,(H2,21,23,25);1H
• InChIKey: BJFYTLARGNQLKY-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
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 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 109439950) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NC1CCCC(S(=O)CC)C1.I.

What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is BJFYTLARGNQLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS.HI/c1-3-21-20(25-17-7-5-8-18(14-17)28(27)4-2)23-15-16-9-11-22-19(13-16)26-12-6-10-24-26;/h6,9-13,17-18H,3-5,7-8,14-15H2,1-2H3,(H2,21,23,25);1H.

What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109439950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).