1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

C14H22FN3S — CID 111785925

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCCc1ccccc1F
InChIInChI=1S/C14H22FN3S/c1-16-14(17-9-5-11-19-2)18-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,5,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyDZDFUYZNVOLVHH-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.29
Rot. Bonds7

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (PubChem CID 111785925) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
PubChem CID111785925
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
SMILESC/N=C(\NCCCSC)NCCc1ccccc1F
InChIInChI=1S/C14H22FN3S/c1-16-14(17-9-5-11-19-2)18-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,5,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyDZDFUYZNVOLVHH-UHFFFAOYSA-N
XLogP2.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
N-[2-(2-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28614584
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine (CID 111785925) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is C/N=C(\NCCCSC)NCCc1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
The InChIKey is DZDFUYZNVOLVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-16-14(17-9-5-11-19-2)18-10-8-12-6-3-4-7-13(12)15/h3-4,6-7H,5,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine has a molecular weight of 283.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).