3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C22H31IN6S — CID 109424791

About 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109424791) has the molecular formula C22H31IN6S and a molecular weight of 538.50 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109424791
• Molecular Formula: C22H31IN6S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.14
• IUPAC Name: 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1cn(-c2ccccc2)nc1C)N(C)Cc1csc(C)n1.I
• InChI: InChI=1S/C22H30N6S.HI/c1-5-23-22(27(4)15-20-16-29-18(3)25-20)24-13-9-10-19-14-28(26-17(19)2)21-11-7-6-8-12-21;/h6-8,11-12,14,16H,5,9-10,13,15H2,1-4H3,(H,23,24);1H
• InChIKey: PJHLKCXHBZXRJK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109424791) is 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cn(-c2ccccc2)nc1C)N(C)Cc1csc(C)n1.I.

What is the InChIKey of 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is PJHLKCXHBZXRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S.HI/c1-5-23-22(27(4)15-20-16-29-18(3)25-20)24-13-9-10-19-14-28(26-17(19)2)21-11-7-6-8-12-21;/h6-8,11-12,14,16H,5,9-10,13,15H2,1-4H3,(H,23,24);1H.

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

3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109424791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).