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

C13H16FN3S — CID 79141562

IUPAC2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3S/c1-2-5-17-9-16-7-10(17)8-18-11-3-4-13(15)12(14)6-11/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeySKIQEKWBHFKFOY-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.31
Rot. Bonds5

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

2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (PubChem CID 79141562) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
PubChem CID79141562
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
SMILESCCCn1cncc1CSc1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3S/c1-2-5-17-9-16-7-10(17)8-18-11-3-4-13(15)12(14)6-11/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeySKIQEKWBHFKFOY-UHFFFAOYSA-N
XLogP3.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1H-imidazol-1-yl)propyl]-1-[4-(methylsulfanyl)phenyl]thiourea
CID 6539187
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 5213583
4-[2-(4-Nitrophenylthio)ethyl]-1H-imidazole
CID 10800618
2-(ethylsulfanyl)-1-methyl-1H-imidazole-5-carbaldehyde N-(4-fluorophenyl)hydrazone
CID 9581886
N-(1H-imidazol-5-ylmethyl)-2-methylsulfanylaniline
CID 44343410
4-[(1-methyl-1H-imidazol-2-yl)thio]aniline
CID 609601
N-(4-tert-butylsulfanylphenyl)-2-imidazol-1-ylacetamide
CID 134220500
Benzenesulfonamide, 4-amino-N-(1-(2-(dimethylamino)ethyl)-5-methyl-1H-imidazol-2-yl)-
CID 3054837
3-Fluoro-4-(4-methyl-1H-imidazol-1-yl)aniline
CID 21876638
3-(4-Aminophenyl)sulfonyl-2-(4-methylimidazol-1-yl)propan-1-ol
CID 164615710
3-(4-Aminophenyl)sulfonyl-2-(2-ethyl-4-methylimidazol-1-yl)propan-1-ol
CID 164621506
4-Methyl-1-(4-methylsulfonylphenyl)imidazole
CID 11514196

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline (CID 79141562) is 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is CCCn1cncc1CSc1ccc(N)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
The InChIKey is SKIQEKWBHFKFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-2-5-17-9-16-7-10(17)8-18-11-3-4-13(15)12(14)6-11/h3-4,6-7,9H,2,5,8,15H2,1H3.
What are the key properties of 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline?
2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline has a molecular weight of 265.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79141562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).