2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile

C16H15N3S — CID 176911718

IUPAC2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile
SMILESCSCCN1C(C)=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C16H15N3S/c1-12-9-15(13(10-17)11-18)14-5-3-4-6-16(14)19(12)7-8-20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyRUYJNQZDKLIECA-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.57
Rot. Bonds3

About 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile

2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile (PubChem CID 176911718) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile
PubChem CID176911718
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile
SMILESCSCCN1C(C)=CC(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C16H15N3S/c1-12-9-15(13(10-17)11-18)14-5-3-4-6-16(14)19(12)7-8-20-2/h3-6,9H,7-8H2,1-2H3
InChIKeyRUYJNQZDKLIECA-UHFFFAOYSA-N
XLogP3.57
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-ethyl-2-[(E)-2-(4-hydroxyphenyl)ethenyl]quinolin-4-ylidene]propanedinitrile
CID 132603976
2-[1-(2-methylsulfanylethyl)fluoren-9-ylidene]propanedinitrile
CID 87786252
2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
CID 7582591
2-(3-methylperoxyinden-1-ylidene)propanedinitrile
CID 143158103
2-[1,3-bis(3-bromopropyl)benzimidazol-2-ylidene]propanedinitrile
CID 87661279
2-(3-phenylinden-1-ylidene)propanedinitrile
CID 102364192
2-[2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 88968721
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,6-dimethyl-4-pyridinylidene]propanedinitrile
CID 4591855
[2-cyano-2-[3-(dicyanomethylidene)inden-1-yl]ethenylidene]azanide
CID 74655431
1-(2-methylsulfanylethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 114337617
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile (CID 176911718) is 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile is CSCCN1C(C)=CC(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile?
The InChIKey is RUYJNQZDKLIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-9-15(13(10-17)11-18)14-5-3-4-6-16(14)19(12)7-8-20-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile?
2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile has a molecular weight of 281.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2-methylsulfanylethyl)quinolin-4-ylidene]propanedinitrile is sourced from PubChem (CID 176911718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).