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

C18H26FIN4OS — CID 111520772

IUPAC3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H25FN4OS.HI/c1-4-14-12-21-17(25-14)13-22-18(20-5-2)23(3)10-11-24-16-9-7-6-8-15(16)19;/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,22);1H
InChIKeyMBBPYPLQMNXDOJ-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.94
Rot. Bonds8

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

3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111520772) has the molecular formula C18H26FIN4OS and a molecular weight of 492.40 g/mol. Its IUPAC name is 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111520772
Molecular FormulaC18H26FIN4OS
Molecular Weight492.40 g/mol
Exact Mass492.09
IUPAC Name3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H25FN4OS.HI/c1-4-14-12-21-17(25-14)13-22-18(20-5-2)23(3)10-11-24-16-9-7-6-8-15(16)19;/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,22);1H
InChIKeyMBBPYPLQMNXDOJ-UHFFFAOYSA-N
XLogP3.94
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111982360
N,N-diethyl-2-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111510062
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419437
N-[2-[[ethylamino-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111419407
3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111513951
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515023
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419373
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111513747
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide (CID 111520772) is 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)N(C)CCOc1ccccc1F.I.
What is the InChIKey of 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is MBBPYPLQMNXDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS.HI/c1-4-14-12-21-17(25-14)13-22-18(20-5-2)23(3)10-11-24-16-9-7-6-8-15(16)19;/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,22);1H.
What are the key properties of 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111520772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).