3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline

C13H13FN2OS — CID 63986693

IUPAC3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1cccc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C13H13FN2OS/c1-17-13-4-2-3-10(16-13)8-18-12-6-5-9(15)7-11(12)14/h2-7H,8,15H2,1H3
InChIKeyFPYKJEZNHNLPEU-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.10
Rot. Bonds4

About 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline

3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline (PubChem CID 63986693) has the molecular formula C13H13FN2OS and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline
PubChem CID63986693
Molecular FormulaC13H13FN2OS
Molecular Weight264.33 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline
SMILESCOc1cccc(CSc2ccc(N)cc2F)n1
InChIInChI=1S/C13H13FN2OS/c1-17-13-4-2-3-10(16-13)8-18-12-6-5-9(15)7-11(12)14/h2-7H,8,15H2,1H3
InChIKeyFPYKJEZNHNLPEU-UHFFFAOYSA-N
XLogP3.10
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.10
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-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline (CID 63986693) is 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline is COc1cccc(CSc2ccc(N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline?
The InChIKey is FPYKJEZNHNLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-17-13-4-2-3-10(16-13)8-18-12-6-5-9(15)7-11(12)14/h2-7H,8,15H2,1H3.
What are the key properties of 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline?
3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline has a molecular weight of 264.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(6-methoxy-2-pyridinyl)methylsulfanyl]aniline is sourced from PubChem (CID 63986693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).