N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C13H15FN2S2 — CID 55238696

IUPACN-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1Sc1nccs1
InChIInChI=1S/C13H15FN2S2/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3
InChIKeyMMQMESPCQFZJJN-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.93
Rot. Bonds5

About N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 55238696) has the molecular formula C13H15FN2S2 and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID55238696
Molecular FormulaC13H15FN2S2
Molecular Weight282.41 g/mol
Exact Mass282.07
IUPAC NameN-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(F)ccc1Sc1nccs1
InChIInChI=1S/C13H15FN2S2/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3
InChIKeyMMQMESPCQFZJJN-UHFFFAOYSA-N
XLogP3.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.93
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 N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 55238696) is N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(F)ccc1Sc1nccs1.
What is the InChIKey of N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is MMQMESPCQFZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S2/c1-9(2)16-8-10-7-11(14)3-4-12(10)18-13-15-5-6-17-13/h3-7,9,16H,8H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 55238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).