1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C14H23FIN3OS — CID 111344902

IUPAC1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCSC.I
InChIInChI=1S/C14H22FN3OS.HI/c1-4-16-14(17-7-8-20-3)18-10-11-5-6-13(19-2)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyXJIBVLASNMZGND-UHFFFAOYSA-N
MW427.33 g/mol
LogP2.87
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344902) has the molecular formula C14H23FIN3OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344902
Molecular FormulaC14H23FIN3OS
Molecular Weight427.33 g/mol
Exact Mass427.06
IUPAC Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCSC.I
InChIInChI=1S/C14H22FN3OS.HI/c1-4-16-14(17-7-8-20-3)18-10-11-5-6-13(19-2)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyXJIBVLASNMZGND-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111833479
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
1-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344398
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346117
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355004
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111343786
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111830843
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344902) is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(F)c1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is XJIBVLASNMZGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3OS.HI/c1-4-16-14(17-7-8-20-3)18-10-11-5-6-13(19-2)12(15)9-11;/h5-6,9H,4,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 427.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).