1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C14H23FIN3S — CID 111626539

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccccc1F.I
InChIInChI=1S/C14H22FN3S.HI/c1-16-14(17-9-5-6-10-19-2)18-11-12-7-3-4-8-13(12)15;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyRDDTZFHKKWZNEJ-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.25
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111626539) has the molecular formula C14H23FIN3S and a molecular weight of 411.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111626539
Molecular FormulaC14H23FIN3S
Molecular Weight411.33 g/mol
Exact Mass411.06
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCc1ccccc1F.I
InChIInChI=1S/C14H22FN3S.HI/c1-16-14(17-9-5-6-10-19-2)18-11-12-7-3-4-8-13(12)15;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyRDDTZFHKKWZNEJ-UHFFFAOYSA-N
XLogP3.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111627168
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111266057
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627978
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629050
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111626539) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is RDDTZFHKKWZNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S.HI/c1-16-14(17-9-5-6-10-19-2)18-11-12-7-3-4-8-13(12)15;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111626539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).