1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

C17H22ClF2IN4OS — CID 111985510

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111985510) has the molecular formula C17H22ClF2IN4OS and a molecular weight of 530.81 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111985510
• Molecular Formula: C17H22ClF2IN4OS
• Molecular Weight: 530.81 g/mol
• Exact Mass: 530.02
• IUPAC Name: 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1cnc(CCN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)s1.I
• InChI: InChI=1S/C17H21ClF2N4OS.HI/c1-3-13-10-23-15(26-13)6-7-22-17(21-2)24-9-11-8-12(18)4-5-14(11)25-16(19)20;/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,21,22,24);1H
• InChIKey: CWNIXBJVMPUMNG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.81
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111985510) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)s1.I.

What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is CWNIXBJVMPUMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4OS.HI/c1-3-13-10-23-15(26-13)6-7-22-17(21-2)24-9-11-8-12(18)4-5-14(11)25-16(19)20;/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,21,22,24);1H.

What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.81 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111985510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).