2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile

C15H17N3S — CID 115637714

IUPAC2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile
SMILESCSCCC(C)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H17N3S/c1-11(7-8-19-2)17-15-9-12(10-16)13-5-3-4-6-14(13)18-15/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyLXJVILZYKVIUPU-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile

2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile (PubChem CID 115637714) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile
PubChem CID115637714
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile
SMILESCSCCC(C)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H17N3S/c1-11(7-8-19-2)17-15-9-12(10-16)13-5-3-4-6-14(13)18-15/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
InChIKeyLXJVILZYKVIUPU-UHFFFAOYSA-N
XLogP3.66
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile?
The IUPAC name of 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile (CID 115637714) is 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile?
The canonical SMILES for 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile is CSCCC(C)Nc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile?
The InChIKey is LXJVILZYKVIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11(7-8-19-2)17-15-9-12(10-16)13-5-3-4-6-14(13)18-15/h3-6,9,11H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile?
2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbutan-2-ylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 115637714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).