1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C22H27IN4OS — CID 109416855

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 109416855) has the molecular formula C22H27IN4OS and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109416855
• Molecular Formula: C22H27IN4OS
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.10
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1ccccc1.I
• InChI: InChI=1S/C22H26N4OS.HI/c1-3-23-21(25-16-22(2,27)18-12-8-5-9-13-18)24-14-20-26-19(15-28-20)17-10-6-4-7-11-17;/h4-13,15,27H,3,14,16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: AGGSEZVRTMVKHH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 69.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 109416855) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1ccccc1.I.

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

The InChIKey is AGGSEZVRTMVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.HI/c1-3-23-21(25-16-22(2,27)18-12-8-5-9-13-18)24-14-20-26-19(15-28-20)17-10-6-4-7-11-17;/h4-13,15,27H,3,14,16H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).