4-(3-fluoroanilino)thiane-4-carbonitrile

C12H13FN2S — CID 61317378

IUPAC4-(3-fluoroanilino)thiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCSCC1
InChIInChI=1S/C12H13FN2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-16-7-5-12/h1-3,8,15H,4-7H2
InChIKeyKLMYUNSUGYLBFM-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.03
Rot. Bonds2

About 4-(3-fluoroanilino)thiane-4-carbonitrile

4-(3-fluoroanilino)thiane-4-carbonitrile (PubChem CID 61317378) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-(3-fluoroanilino)thiane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoroanilino)thiane-4-carbonitrile
PubChem CID61317378
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name4-(3-fluoroanilino)thiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCSCC1
InChIInChI=1S/C12H13FN2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-16-7-5-12/h1-3,8,15H,4-7H2
InChIKeyKLMYUNSUGYLBFM-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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)thiane-4-carbonitrile?
The IUPAC name of 4-(3-fluoroanilino)thiane-4-carbonitrile (CID 61317378) is 4-(3-fluoroanilino)thiane-4-carbonitrile.
What is the SMILES notation for 4-(3-fluoroanilino)thiane-4-carbonitrile?
The canonical SMILES for 4-(3-fluoroanilino)thiane-4-carbonitrile is N#CC1(Nc2cccc(F)c2)CCSCC1.
What is the InChIKey of 4-(3-fluoroanilino)thiane-4-carbonitrile?
The InChIKey is KLMYUNSUGYLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-16-7-5-12/h1-3,8,15H,4-7H2.
What are the key properties of 4-(3-fluoroanilino)thiane-4-carbonitrile?
4-(3-fluoroanilino)thiane-4-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 4-(3-fluoroanilino)thiane-4-carbonitrile is sourced from PubChem (CID 61317378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).