4-(4-methylsulfanylanilino)quinoline-3-carbonitrile

C17H13N3S — CID 43668938

IUPAC4-(4-methylsulfanylanilino)quinoline-3-carbonitrile
SMILESCSc1ccc(Nc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C17H13N3S/c1-21-14-8-6-13(7-9-14)20-17-12(10-18)11-19-16-5-3-2-4-15(16)17/h2-9,11H,1H3,(H,19,20)
InChIKeyXWXKLVREDGIILU-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.57
Rot. Bonds3

About 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile

4-(4-methylsulfanylanilino)quinoline-3-carbonitrile (PubChem CID 43668938) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylsulfanylanilino)quinoline-3-carbonitrile
PubChem CID43668938
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name4-(4-methylsulfanylanilino)quinoline-3-carbonitrile
SMILESCSc1ccc(Nc2c(C#N)cnc3ccccc23)cc1
InChIInChI=1S/C17H13N3S/c1-21-14-8-6-13(7-9-14)20-17-12(10-18)11-19-16-5-3-2-4-15(16)17/h2-9,11H,1H3,(H,19,20)
InChIKeyXWXKLVREDGIILU-UHFFFAOYSA-N
XLogP4.57
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
4-(3-fluoro-4-methylanilino)quinoline-3-carbonitrile
CID 43669035
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-(4-bromo-3-methylanilino)quinoline-3-carbonitrile
CID 43668947
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
4-(2,3-difluoroanilino)quinoline-3-carbonitrile
CID 61077022
4-(5-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669136
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 43669106
4-[(1-methylcyclopropyl)amino]quinoline-3-carbonitrile
CID 113485505
4-(4-chloro-2-methylanilino)quinoline-3-carbonitrile
CID 43669095
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile (CID 43668938) is 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile is CSc1ccc(Nc2c(C#N)cnc3ccccc23)cc1.
What is the InChIKey of 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile?
The InChIKey is XWXKLVREDGIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c1-21-14-8-6-13(7-9-14)20-17-12(10-18)11-19-16-5-3-2-4-15(16)17/h2-9,11H,1H3,(H,19,20).
What are the key properties of 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile?
4-(4-methylsulfanylanilino)quinoline-3-carbonitrile has a molecular weight of 291.38 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 43668938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).