3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile

C13H15FN2S — CID 79951741

IUPAC3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-10-13(9-15,7-2-8-17-10)16-12-5-3-11(14)4-6-12/h3-6,10,16H,2,7-8H2,1H3
InChIKeyCWSPDLMTIOWFNN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.42
Rot. Bonds2

About 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile

3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile (PubChem CID 79951741) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile
PubChem CID79951741
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile
SMILESCC1SCCCC1(C#N)Nc1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-10-13(9-15,7-2-8-17-10)16-12-5-3-11(14)4-6-12/h3-6,10,16H,2,7-8H2,1H3
InChIKeyCWSPDLMTIOWFNN-UHFFFAOYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile?
The IUPAC name of 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile (CID 79951741) is 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile.
What is the SMILES notation for 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile?
The canonical SMILES for 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile is CC1SCCCC1(C#N)Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile?
The InChIKey is CWSPDLMTIOWFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-10-13(9-15,7-2-8-17-10)16-12-5-3-11(14)4-6-12/h3-6,10,16H,2,7-8H2,1H3.
What are the key properties of 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile?
3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-2-methylthiane-3-carbonitrile is sourced from PubChem (CID 79951741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).