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

C20H25IN4O2S — CID 111672079

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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111672079) has the molecular formula C20H25IN4O2S and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111672079
• Molecular Formula: C20H25IN4O2S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1ccco1.I
• InChI: InChI=1S/C20H24N4O2S.HI/c1-3-21-19(23-14-20(2,25)17-10-7-11-26-17)22-12-18-24-16(13-27-18)15-8-5-4-6-9-15;/h4-11,13,25H,3,12,14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: FRJKEBWWEWITQQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 82.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
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-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111672079) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(-c2ccccc2)cs1)NCC(C)(O)c1ccco1.I.

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

The InChIKey is FRJKEBWWEWITQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.HI/c1-3-21-19(23-14-20(2,25)17-10-7-11-26-17)22-12-18-24-16(13-27-18)15-8-5-4-6-9-15;/h4-11,13,25H,3,12,14H2,1-2H3,(H2,21,22,23);1H.

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

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111672079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).