1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C21H29IN6S — CID 111534287

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111534287) has the molecular formula C21H29IN6S and a molecular weight of 524.48 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111534287
• Molecular Formula: C21H29IN6S
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.12
• IUPAC Name: 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCc1cnc(CN/C(=N\C)NCCCc2cn(-c3ccccc3)nc2C)s1.I
• InChI: InChI=1S/C21H28N6S.HI/c1-4-19-13-24-20(28-19)14-25-21(22-3)23-12-8-9-17-15-27(26-16(17)2)18-10-6-5-7-11-18;/h5-7,10-11,13,15H,4,8-9,12,14H2,1-3H3,(H2,22,23,25);1H
• InChIKey: CDDPJRQNOAOQLL-UHFFFAOYSA-N
• XLogP: 4.12
• 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	4.12
H-Bond Donors ≤ 5	2
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 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111534287) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCCCc2cn(-c3ccccc3)nc2C)s1.I.

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

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

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 524.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111534287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).