1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H29IN6S — CID 111850891

About 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111850891) has the molecular formula C21H29IN6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111850891
• Molecular Formula: C21H29IN6S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.12
• IUPAC Name: 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCc1nc(CCN/C(=N\C)NCc2ccccc2Cn2cccn2)sc1C.I
• InChI: InChI=1S/C21H28N6S.HI/c1-4-19-16(2)28-20(26-19)10-12-23-21(22-3)24-14-17-8-5-6-9-18(17)15-27-13-7-11-25-27;/h5-9,11,13H,4,10,12,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: JGRBSKFFNDZKBI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	3.78
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-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111850891) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCc2ccccc2Cn2cccn2)sc1C.I.

What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is JGRBSKFFNDZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.HI/c1-4-19-16(2)28-20(26-19)10-12-23-21(22-3)24-14-17-8-5-6-9-18(17)15-27-13-7-11-25-27;/h5-9,11,13H,4,10,12,14-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111850891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).