4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile

C17H15FN2S — CID 79041397

IUPAC4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCSc3ccccc32)c1
InChIInChI=1S/C17H15FN2S/c1-12-8-13(18)10-14(9-12)20-17(11-19)6-7-21-16-5-3-2-4-15(16)17/h2-5,8-10,20H,6-7H2,1H3
InChIKeyWHVQIHHYBBECCI-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.46
Rot. Bonds2

About 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile

4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile (PubChem CID 79041397) has the molecular formula C17H15FN2S and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile
PubChem CID79041397
Molecular FormulaC17H15FN2S
Molecular Weight298.39 g/mol
Exact Mass298.09
IUPAC Name4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile
SMILESCc1cc(F)cc(NC2(C#N)CCSc3ccccc32)c1
InChIInChI=1S/C17H15FN2S/c1-12-8-13(18)10-14(9-12)20-17(11-19)6-7-21-16-5-3-2-4-15(16)17/h2-5,8-10,20H,6-7H2,1H3
InChIKeyWHVQIHHYBBECCI-UHFFFAOYSA-N
XLogP4.46
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The IUPAC name of 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile (CID 79041397) is 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The canonical SMILES for 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile is Cc1cc(F)cc(NC2(C#N)CCSc3ccccc32)c1.
What is the InChIKey of 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile?
The InChIKey is WHVQIHHYBBECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2S/c1-12-8-13(18)10-14(9-12)20-17(11-19)6-7-21-16-5-3-2-4-15(16)17/h2-5,8-10,20H,6-7H2,1H3.
What are the key properties of 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile?
4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylanilino)-2,3-dihydrothiochromene-4-carbonitrile is sourced from PubChem (CID 79041397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).