4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline

C16H14FN3S — CID 62579327

IUPAC4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline
SMILESFc1ccc(NCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C16H14FN3S/c17-12-5-7-13(8-6-12)18-9-10-21-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11,18H,9-10H2
InChIKeyHENKKOSTBQEAHV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.97
Rot. Bonds5

About 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline

4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline (PubChem CID 62579327) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline
PubChem CID62579327
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline
SMILESFc1ccc(NCCSc2ncnc3ccccc23)cc1
InChIInChI=1S/C16H14FN3S/c17-12-5-7-13(8-6-12)18-9-10-21-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11,18H,9-10H2
InChIKeyHENKKOSTBQEAHV-UHFFFAOYSA-N
XLogP3.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Spautin-1
CID 51037431
N-Benzylquinazolin-4-amine
CID 616573
N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235425
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
N-Cyclohexylquinazolin-4-amine
CID 13231190
N-(3-fluorophenyl)quinazolin-4-amine
CID 735124
Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
CID 2573787
hydrochloride N4-(4-fluorophenyl)-4-quinazolinamine 4-fluorophenyl(4-quinazolinyl)amine
CID 2792409
N-(3-phenylpropyl)quinazolin-4-amine
CID 44288306
2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylethanol
CID 3167738
Benzyl-quinazolin-4-yl-amine
CID 6603129
6-fluoro-N-m-tolylquinazolin-4-amine
CID 21847810

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The IUPAC name of 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline (CID 62579327) is 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline.
What is the SMILES notation for 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The canonical SMILES for 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline is Fc1ccc(NCCSc2ncnc3ccccc23)cc1.
What is the InChIKey of 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
The InChIKey is HENKKOSTBQEAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-12-5-7-13(8-6-12)18-9-10-21-16-14-3-1-2-4-15(14)19-11-20-16/h1-8,11,18H,9-10H2.
What are the key properties of 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline?
4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline has a molecular weight of 299.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline is sourced from PubChem (CID 62579327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).