1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C18H26FIN4OS — CID 111532456

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCOc2ccc(F)cc2)s1.I
InChIInChI=1S/C18H25FN4OS.HI/c1-3-16-13-23-17(25-16)9-11-22-18(20-2)21-10-4-12-24-15-7-5-14(19)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyYCTDJGHTJVNFGO-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.64
Rot. Bonds9

About 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111532456) has the molecular formula C18H26FIN4OS and a molecular weight of 492.40 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111532456
Molecular FormulaC18H26FIN4OS
Molecular Weight492.40 g/mol
Exact Mass492.09
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCOc2ccc(F)cc2)s1.I
InChIInChI=1S/C18H25FN4OS.HI/c1-3-16-13-23-17(25-16)9-11-22-18(20-2)21-10-4-12-24-15-7-5-14(19)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyYCTDJGHTJVNFGO-UHFFFAOYSA-N
XLogP3.64
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531287
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111533108
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111531480
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111532510
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(3-phenylsulfanylpropyl)guanidine
CID 111514406
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689315
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111533101
N-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111531090

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111532456) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCCOc2ccc(F)cc2)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YCTDJGHTJVNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS.HI/c1-3-16-13-23-17(25-16)9-11-22-18(20-2)21-10-4-12-24-15-7-5-14(19)6-8-15;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111532456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).