1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C19H26FIN4OS — CID 111611417

IUPAC1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(C)SC.I
InChIInChI=1S/C19H25FN4OS.HI/c1-19(2,26-4)13-24-18(21-3)23-12-14-9-10-22-17(11-14)25-16-7-5-15(20)6-8-16;/h5-11H,12-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyZIFUPWLVHUIQKL-UHFFFAOYSA-N
MW504.41 g/mol
LogP4.44
Rot. Bonds7

About 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611417) has the molecular formula C19H26FIN4OS and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611417
Molecular FormulaC19H26FIN4OS
Molecular Weight504.41 g/mol
Exact Mass504.09
IUPAC Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(C)SC.I
InChIInChI=1S/C19H25FN4OS.HI/c1-19(2,26-4)13-24-18(21-3)23-12-14-9-10-22-17(11-14)25-16-7-5-15(20)6-8-16;/h5-11H,12-13H2,1-4H3,(H2,21,23,24);1H
InChIKeyZIFUPWLVHUIQKL-UHFFFAOYSA-N
XLogP4.44
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
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

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001503
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962448
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893355
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109431758
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617344
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111881307
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611596
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111534715

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611417) is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(C)SC.I.
What is the InChIKey of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is ZIFUPWLVHUIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS.HI/c1-19(2,26-4)13-24-18(21-3)23-12-14-9-10-22-17(11-14)25-16-7-5-15(20)6-8-16;/h5-11H,12-13H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).