2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile

C14H15N3S — CID 112698455

IUPAC2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile
SMILESCSCCN(C)c1nc2ccccc2cc1C#N
InChIInChI=1S/C14H15N3S/c1-17(7-8-18-2)14-12(10-15)9-11-5-3-4-6-13(11)16-14/h3-6,9H,7-8H2,1-2H3
InChIKeyZJBMNBUSVHIDLY-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.91
Rot. Bonds4

About 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile

2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile (PubChem CID 112698455) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile
PubChem CID112698455
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile
SMILESCSCCN(C)c1nc2ccccc2cc1C#N
InChIInChI=1S/C14H15N3S/c1-17(7-8-18-2)14-12(10-15)9-11-5-3-4-6-13(11)16-14/h3-6,9H,7-8H2,1-2H3
InChIKeyZJBMNBUSVHIDLY-UHFFFAOYSA-N
XLogP2.91
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile (CID 112698455) is 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile is CSCCN(C)c1nc2ccccc2cc1C#N.
What is the InChIKey of 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile?
The InChIKey is ZJBMNBUSVHIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(7-8-18-2)14-12(10-15)9-11-5-3-4-6-13(11)16-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile?
2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylsulfanylethyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 112698455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).