1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine

C16H22FN3OS — CID 111344623

IUPAC1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCSC
InChIInChI=1S/C16H22FN3OS/c1-4-18-16(19-7-8-22-3)20-10-15-11(2)13-9-12(17)5-6-14(13)21-15/h5-6,9H,4,7-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyBPIIOKVHOZFKMN-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.30
Rot. Bonds6

About 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344623) has the molecular formula C16H22FN3OS and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344623
Molecular FormulaC16H22FN3OS
Molecular Weight323.44 g/mol
Exact Mass323.15
IUPAC Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCSC
InChIInChI=1S/C16H22FN3OS/c1-4-18-16(19-7-8-22-3)20-10-15-11(2)13-9-12(17)5-6-14(13)21-15/h5-6,9H,4,7-8,10H2,1-3H3,(H2,18,19,20)
InChIKeyBPIIOKVHOZFKMN-UHFFFAOYSA-N
XLogP3.30
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.30
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-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631730
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615717
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021018
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952351
1-ethyl-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109439753
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111084738
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603217
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111344623) is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCSC.
What is the InChIKey of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is BPIIOKVHOZFKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3OS/c1-4-18-16(19-7-8-22-3)20-10-15-11(2)13-9-12(17)5-6-14(13)21-15/h5-6,9H,4,7-8,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine?
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 323.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).