3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile

C11H8FN3S — CID 102817474

IUPAC3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCc2cncs2)c1
InChIInChI=1S/C11H8FN3S/c12-9-1-8(4-13)2-10(3-9)15-6-11-5-14-7-16-11/h1-3,5,7,15H,6H2
InChIKeyXFLWVTPOUHMNTH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.77
Rot. Bonds3

About 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile

3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile (PubChem CID 102817474) has the molecular formula C11H8FN3S and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile
PubChem CID102817474
Molecular FormulaC11H8FN3S
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Name3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCc2cncs2)c1
InChIInChI=1S/C11H8FN3S/c12-9-1-8(4-13)2-10(3-9)15-6-11-5-14-7-16-11/h1-3,5,7,15H,6H2
InChIKeyXFLWVTPOUHMNTH-UHFFFAOYSA-N
XLogP2.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile (CID 102817474) is 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile is N#Cc1cc(F)cc(NCc2cncs2)c1.
What is the InChIKey of 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile?
The InChIKey is XFLWVTPOUHMNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3S/c12-9-1-8(4-13)2-10(3-9)15-6-11-5-14-7-16-11/h1-3,5,7,15H,6H2.
What are the key properties of 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile?
3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,3-thiazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 102817474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).