1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C17H19ClFIN4OS — CID 111990106

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111990106) has the molecular formula C17H19ClFIN4OS and a molecular weight of 508.79 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111990106
• Molecular Formula: C17H19ClFIN4OS
• Molecular Weight: 508.79 g/mol
• Exact Mass: 508.00
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C17H18ClFN4OS.HI/c1-2-21-17(23-10-14(24)15-5-6-16(18)25-15)22-9-12-7-11(8-20)3-4-13(12)19;/h3-7,14,24H,2,9-10H2,1H3,(H2,21,22,23);1H
• InChIKey: VUJQZRGGLDXNIE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 80.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.79
LogP ≤ 5	3.82
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111990106) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is VUJQZRGGLDXNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4OS.HI/c1-2-21-17(23-10-14(24)15-5-6-16(18)25-15)22-9-12-7-11(8-20)3-4-13(12)19;/h3-7,14,24H,2,9-10H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 508.79 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).