3-(2-fluoroanilino)thiane-3-carbonitrile

C12H13FN2S — CID 62872754

IUPAC3-(2-fluoroanilino)thiane-3-carbonitrile
SMILESN#CC1(Nc2ccccc2F)CCCSC1
InChIInChI=1S/C12H13FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-7,9H2
InChIKeyQOCIWMKONVMBJT-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds2

About 3-(2-fluoroanilino)thiane-3-carbonitrile

3-(2-fluoroanilino)thiane-3-carbonitrile (PubChem CID 62872754) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(2-fluoroanilino)thiane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoroanilino)thiane-3-carbonitrile
PubChem CID62872754
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name3-(2-fluoroanilino)thiane-3-carbonitrile
SMILESN#CC1(Nc2ccccc2F)CCCSC1
InChIInChI=1S/C12H13FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-7,9H2
InChIKeyQOCIWMKONVMBJT-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-fluoroanilino)thiane-3-carbonitrile 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-(2-fluoroanilino)thiane-3-carbonitrile?
The IUPAC name of 3-(2-fluoroanilino)thiane-3-carbonitrile (CID 62872754) is 3-(2-fluoroanilino)thiane-3-carbonitrile.
What is the SMILES notation for 3-(2-fluoroanilino)thiane-3-carbonitrile?
The canonical SMILES for 3-(2-fluoroanilino)thiane-3-carbonitrile is N#CC1(Nc2ccccc2F)CCCSC1.
What is the InChIKey of 3-(2-fluoroanilino)thiane-3-carbonitrile?
The InChIKey is QOCIWMKONVMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-7,9H2.
What are the key properties of 3-(2-fluoroanilino)thiane-3-carbonitrile?
3-(2-fluoroanilino)thiane-3-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)thiane-3-carbonitrile is sourced from PubChem (CID 62872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).