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

C16H13FN2S — CID 60990319

IUPAC4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCSc2ccccc21
InChIInChI=1S/C16H13FN2S/c17-12-4-3-5-13(10-12)19-16(11-18)8-9-20-15-7-2-1-6-14(15)16/h1-7,10,19H,8-9H2
InChIKeyHVLLZBXZFVRJKP-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.15
Rot. Bonds2

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

4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile (PubChem CID 60990319) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
PubChem CID60990319
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESN#CC1(Nc2cccc(F)c2)CCSc2ccccc21
InChIInChI=1S/C16H13FN2S/c17-12-4-3-5-13(10-12)19-16(11-18)8-9-20-15-7-2-1-6-14(15)16/h1-7,10,19H,8-9H2
InChIKeyHVLLZBXZFVRJKP-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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Related Compounds

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(2E)-2-(4H-1,4-benzothiazin-3-ylidene)-2-(2-fluorophenyl)acetonitrile
CID 13763916
4-(4-fluoro-2-piperidin-4-ylphenyl)sulfanyl-N-methylaniline
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2-(4H-1,4-benzothiazin-3-ylidene)-2-[3-(trifluoromethyl)phenyl]acetonitrile
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2-(4H-1,4-benzothiazin-3-ylidene)-2-(4-fluorophenyl)acetonitrile
CID 70533267
3-(4-fluorophenyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 123842421
3-[3-(2-Fluoroanilino)phenyl]-2-methylsulfanylbenzonitrile
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N,9-diphenylthioxanthen-9-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The IUPAC name of 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile (CID 60990319) is 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile.
What is the SMILES notation for 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The canonical SMILES for 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile is N#CC1(Nc2cccc(F)c2)CCSc2ccccc21.
What is the InChIKey of 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The InChIKey is HVLLZBXZFVRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c17-12-4-3-5-13(10-12)19-16(11-18)8-9-20-15-7-2-1-6-14(15)16/h1-7,10,19H,8-9H2.
What are the key properties of 4-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile?
4-(3-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-(3-fluoroanilino)-2,3-dihydrothiochromene-4-carbonitrile is sourced from PubChem (CID 60990319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).