3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

C13H12FN3S — CID 51106887

IUPAC3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(CCNc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H12FN3S/c1-9-8-18-13(17-9)4-5-16-12-3-2-10(7-15)6-11(12)14/h2-3,6,8,16H,4-5H2,1H3
InChIKeyKGXAUVGOGAMKEH-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.12
Rot. Bonds4

About 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile

3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (PubChem CID 51106887) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
PubChem CID51106887
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile
SMILESCc1csc(CCNc2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H12FN3S/c1-9-8-18-13(17-9)4-5-16-12-3-2-10(7-15)6-11(12)14/h2-3,6,8,16H,4-5H2,1H3
InChIKeyKGXAUVGOGAMKEH-UHFFFAOYSA-N
XLogP3.12
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]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-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile (CID 51106887) is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is Cc1csc(CCNc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
The InChIKey is KGXAUVGOGAMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c1-9-8-18-13(17-9)4-5-16-12-3-2-10(7-15)6-11(12)14/h2-3,6,8,16H,4-5H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile?
3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 51106887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).