2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile

C18H14N2S — CID 63883926

IUPAC2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile
SMILESCc1ccc(Sc2cc(C#N)c3ccccc3n2)cc1C
InChIInChI=1S/C18H14N2S/c1-12-7-8-15(9-13(12)2)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-10H,1-2H3
InChIKeyAUBUMIYEWHIUDE-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.87
Rot. Bonds2

About 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile

2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile (PubChem CID 63883926) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile
PubChem CID63883926
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile
SMILESCc1ccc(Sc2cc(C#N)c3ccccc3n2)cc1C
InChIInChI=1S/C18H14N2S/c1-12-7-8-15(9-13(12)2)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-10H,1-2H3
InChIKeyAUBUMIYEWHIUDE-UHFFFAOYSA-N
XLogP4.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
2-(Phenylthio)quinoline
CID 89621
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(3-Methylphenyl)sulfanyl]-6-phenylnicotinonitrile
CID 2765222
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256
2-(3-Phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
CID 13200274
N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
CID 13200279
Quinoline, 2-(methylthio)-
CID 265118
Quinoline, 2-((2-(dimethylamino)ethyl)thio)-4-phenyl-, monohydrochloride
CID 357522
2-(Benzylthio)quinoline
CID 4275168
2-(2-Methylquinolin-7-yl)benzonitrile
CID 44432671

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile (CID 63883926) is 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile is Cc1ccc(Sc2cc(C#N)c3ccccc3n2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile?
The InChIKey is AUBUMIYEWHIUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c1-12-7-8-15(9-13(12)2)21-18-10-14(11-19)16-5-3-4-6-17(16)20-18/h3-10H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile?
2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile has a molecular weight of 290.39 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanylquinoline-4-carbonitrile is sourced from PubChem (CID 63883926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).