2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C15H24FN3OS — CID 111833479

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCSC
InChIInChI=1S/C15H24FN3OS/c1-4-17-15(18-8-9-21-3)19-11-12-6-7-14(20-5-2)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyRNDJXZGEDWKUNE-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.64
Rot. Bonds8

About 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111833479) has the molecular formula C15H24FN3OS and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111833479
Molecular FormulaC15H24FN3OS
Molecular Weight313.44 g/mol
Exact Mass313.16
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCSC
InChIInChI=1S/C15H24FN3OS/c1-4-17-15(18-8-9-21-3)19-11-12-6-7-14(20-5-2)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19)
InChIKeyRNDJXZGEDWKUNE-UHFFFAOYSA-N
XLogP2.64
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.64
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'}

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Related Compounds

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344902
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111833648
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111833623
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111833212
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111830843
1-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344398
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344057
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111833479) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCSC.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is RNDJXZGEDWKUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3OS/c1-4-17-15(18-8-9-21-3)19-11-12-6-7-14(20-5-2)13(16)10-12/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 313.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111833479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).