2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

C13H14FN3S — CID 107857905

IUPAC2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC(C)C1CSC(Nc2ccc(F)c(C#N)c2)=N1
InChIInChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-10-3-4-11(14)9(5-10)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyACOYBQWENLPXKG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.24
Rot. Bonds2

About 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile

2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (PubChem CID 107857905) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
PubChem CID107857905
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
SMILESCC(C)C1CSC(Nc2ccc(F)c(C#N)c2)=N1
InChIInChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-10-3-4-11(14)9(5-10)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyACOYBQWENLPXKG-UHFFFAOYSA-N
XLogP3.24
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile (CID 107857905) is 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is CC(C)C1CSC(Nc2ccc(F)c(C#N)c2)=N1.
What is the InChIKey of 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
The InChIKey is ACOYBQWENLPXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-8(2)12-7-18-13(17-12)16-10-3-4-11(14)9(5-10)6-15/h3-5,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile?
2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile is sourced from PubChem (CID 107857905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).