1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine

C18H23FN4OS — CID 111345689

IUPAC1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCSC
InChIInChI=1S/C18H23FN4OS/c1-3-20-18(22-10-11-25-2)23-13-14-8-9-21-17(12-14)24-16-6-4-15(19)5-7-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyBCWTXZQNKXHADM-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.43
Rot. Bonds8

About 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345689) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345689
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCSC
InChIInChI=1S/C18H23FN4OS/c1-3-20-18(22-10-11-25-2)23-13-14-8-9-21-17(12-14)24-16-6-4-15(19)5-7-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyBCWTXZQNKXHADM-UHFFFAOYSA-N
XLogP3.43
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.43
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'}

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Related Compounds

1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111653662
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628894
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417259
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345484
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655316
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111230891
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111345689) is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCSC.
What is the InChIKey of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is BCWTXZQNKXHADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-3-20-18(22-10-11-25-2)23-13-14-8-9-21-17(12-14)24-16-6-4-15(19)5-7-16/h4-9,12H,3,10-11,13H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 362.47 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).