1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

C16H20FN3S — CID 111853428

IUPAC1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H20FN3S/c1-3-18-16(20-10-14-6-7-21-11-14)19-9-13-4-5-15(17)12(2)8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyUQIRJBFGTOUMRL-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.45
Rot. Bonds5

About 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111853428) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111853428
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H20FN3S/c1-3-18-16(20-10-14-6-7-21-11-14)19-9-13-4-5-15(17)12(2)8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyUQIRJBFGTOUMRL-UHFFFAOYSA-N
XLogP3.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941276
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111937927
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111938889
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939274
1-[(3-ethoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939352
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111940329

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111853428) is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is UQIRJBFGTOUMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-3-18-16(20-10-14-6-7-21-11-14)19-9-13-4-5-15(17)12(2)8-13/h4-8,11H,3,9-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 305.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111853428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).