7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine

C13H16FN3S — CID 83164465

IUPAC7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine
SMILESCSCCCNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C13H16FN3S/c1-18-7-3-6-17-13-10(14)8-11(15)9-4-2-5-16-12(9)13/h2,4-5,8,17H,3,6-7,15H2,1H3
InChIKeyYHLFRUKJMOJNMA-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.12
Rot. Bonds5

About 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine

7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine (PubChem CID 83164465) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine
PubChem CID83164465
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine
SMILESCSCCCNc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C13H16FN3S/c1-18-7-3-6-17-13-10(14)8-11(15)9-4-2-5-16-12(9)13/h2,4-5,8,17H,3,6-7,15H2,1H3
InChIKeyYHLFRUKJMOJNMA-UHFFFAOYSA-N
XLogP3.12
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine?
The IUPAC name of 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine (CID 83164465) is 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine.
What is the SMILES notation for 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine?
The canonical SMILES for 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine is CSCCCNc1c(F)cc(N)c2cccnc12.
What is the InChIKey of 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine?
The InChIKey is YHLFRUKJMOJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-18-7-3-6-17-13-10(14)8-11(15)9-4-2-5-16-12(9)13/h2,4-5,8,17H,3,6-7,15H2,1H3.
What are the key properties of 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine?
7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine is sourced from PubChem (CID 83164465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).