2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

C11H11FN2S2 — CID 63818702

IUPAC2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C11H11FN2S2/c12-9-7-8(3-4-13)1-2-10(9)16-11-14-5-6-15-11/h1-2,5-7H,3-4,13H2
InChIKeyJLENCRYFHBNBKH-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.93
Rot. Bonds4

About 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine

2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (PubChem CID 63818702) has the molecular formula C11H11FN2S2 and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
PubChem CID63818702
Molecular FormulaC11H11FN2S2
Molecular Weight254.36 g/mol
Exact Mass254.03
IUPAC Name2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
SMILESNCCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C11H11FN2S2/c12-9-7-8(3-4-13)1-2-10(9)16-11-14-5-6-15-11/h1-2,5-7H,3-4,13H2
InChIKeyJLENCRYFHBNBKH-UHFFFAOYSA-N
XLogP2.93
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine (CID 63818702) is 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is NCCc1ccc(Sc2nccs2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
The InChIKey is JLENCRYFHBNBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S2/c12-9-7-8(3-4-13)1-2-10(9)16-11-14-5-6-15-11/h1-2,5-7H,3-4,13H2.
What are the key properties of 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine?
2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine has a molecular weight of 254.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 63818702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).