3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline

C11H12FN3S — CID 43303723

IUPAC3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
SMILESCn1ccnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H12FN3S/c1-15-5-4-14-11(15)7-16-10-3-2-8(13)6-9(10)12/h2-6H,7,13H2,1H3
InChIKeyCMHSBICYUQSZDV-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.43
Rot. Bonds3

About 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline

3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline (PubChem CID 43303723) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
PubChem CID43303723
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
SMILESCn1ccnc1CSc1ccc(N)cc1F
InChIInChI=1S/C11H12FN3S/c1-15-5-4-14-11(15)7-16-10-3-2-8(13)6-9(10)12/h2-6H,7,13H2,1H3
InChIKeyCMHSBICYUQSZDV-UHFFFAOYSA-N
XLogP2.43
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.43
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-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline (CID 43303723) is 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline is Cn1ccnc1CSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The InChIKey is CMHSBICYUQSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-15-5-4-14-11(15)7-16-10-3-2-8(13)6-9(10)12/h2-6H,7,13H2,1H3.
What are the key properties of 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline has a molecular weight of 237.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-methylimidazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).