1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine

C18H26FN3OS — CID 111626880

IUPAC1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCCCSC
InChIInChI=1S/C18H26FN3OS/c1-4-20-18(21-9-5-6-10-24-3)22-12-17-13(2)15-11-14(19)7-8-16(15)23-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyOMWVFLOMDQGBQA-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.08
Rot. Bonds8

About 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626880) has the molecular formula C18H26FN3OS and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626880
Molecular FormulaC18H26FN3OS
Molecular Weight351.49 g/mol
Exact Mass351.18
IUPAC Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCCCSC
InChIInChI=1S/C18H26FN3OS/c1-4-20-18(21-9-5-6-10-24-3)22-12-17-13(2)15-11-14(19)7-8-16(15)23-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22)
InChIKeyOMWVFLOMDQGBQA-UHFFFAOYSA-N
XLogP4.08
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.08
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-(2-methylsulfanylethyl)guanidine
CID 111344623
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-(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-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-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968359
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 109439753
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629017
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-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111626880) is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is OMWVFLOMDQGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3OS/c1-4-20-18(21-9-5-6-10-24-3)22-12-17-13(2)15-11-14(19)7-8-16(15)23-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 351.49 g/mol, XLogP of 4.08, 8 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-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).