3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline

C12H14FN3S — CID 66152989

IUPAC3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCn1cncc1CSc1cc(N)cc(F)c1
InChIInChI=1S/C12H14FN3S/c1-2-16-8-15-6-11(16)7-17-12-4-9(13)3-10(14)5-12/h3-6,8H,2,7,14H2,1H3
InChIKeyWAMUWIJNJAIAQO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.92
Rot. Bonds4

About 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline

3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 66152989) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID66152989
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCn1cncc1CSc1cc(N)cc(F)c1
InChIInChI=1S/C12H14FN3S/c1-2-16-8-15-6-11(16)7-17-12-4-9(13)3-10(14)5-12/h3-6,8H,2,7,14H2,1H3
InChIKeyWAMUWIJNJAIAQO-UHFFFAOYSA-N
XLogP2.92
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline (CID 66152989) is 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline is CCn1cncc1CSc1cc(N)cc(F)c1.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is WAMUWIJNJAIAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-2-16-8-15-6-11(16)7-17-12-4-9(13)3-10(14)5-12/h3-6,8H,2,7,14H2,1H3.
What are the key properties of 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline?
3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 251.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 66152989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).