4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile

C16H13FN2S — CID 60986745

IUPAC4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2ccc(F)cc2)CCSc2ccccc21
InChIInChI=1S/C16H13FN2S/c17-12-5-7-13(8-6-12)19-16(11-18)9-10-20-15-4-2-1-3-14(15)16/h1-8,19H,9-10H2
InChIKeyGLIKAQNQAMTLID-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.15
Rot. Bonds2

About 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile

4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile (PubChem CID 60986745) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
PubChem CID60986745
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2ccc(F)cc2)CCSc2ccccc21
InChIInChI=1S/C16H13FN2S/c17-12-5-7-13(8-6-12)19-16(11-18)9-10-20-15-4-2-1-3-14(15)16/h1-8,19H,9-10H2
InChIKeyGLIKAQNQAMTLID-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The IUPAC name of 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile (CID 60986745) is 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile.
What is the SMILES notation for 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The canonical SMILES for 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile is N#CC1(Nc2ccc(F)cc2)CCSc2ccccc21.
What is the InChIKey of 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The InChIKey is GLIKAQNQAMTLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-12-5-7-13(8-6-12)19-16(11-18)9-10-20-15-4-2-1-3-14(15)16/h1-8,19H,9-10H2.
What are the key properties of 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile is sourced from PubChem (CID 60986745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).