5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine

C9H12ClFN2S — CID 79728662

IUPAC5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine
SMILESCSCCCNc1ncc(Cl)cc1F
InChIInChI=1S/C9H12ClFN2S/c1-14-4-2-3-12-9-8(11)5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyWDMBCTFJZIECFB-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.04
Rot. Bonds5

About 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine

5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine (PubChem CID 79728662) has the molecular formula C9H12ClFN2S and a molecular weight of 234.73 g/mol. Its IUPAC name is 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine
PubChem CID79728662
Molecular FormulaC9H12ClFN2S
Molecular Weight234.73 g/mol
Exact Mass234.04
IUPAC Name5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine
SMILESCSCCCNc1ncc(Cl)cc1F
InChIInChI=1S/C9H12ClFN2S/c1-14-4-2-3-12-9-8(11)5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyWDMBCTFJZIECFB-UHFFFAOYSA-N
XLogP3.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine?
The IUPAC name of 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine (CID 79728662) is 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine is CSCCCNc1ncc(Cl)cc1F.
What is the InChIKey of 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine?
The InChIKey is WDMBCTFJZIECFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2S/c1-14-4-2-3-12-9-8(11)5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine?
5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine has a molecular weight of 234.73 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-fluoro-N-(3-methylsulfanylpropyl)pyridin-2-amine is sourced from PubChem (CID 79728662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).