4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile

C15H15N3S — CID 103702802

IUPAC4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile
SMILESC=CCSCCNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C15H15N3S/c1-2-8-19-9-7-17-15-12(10-16)11-18-14-6-4-3-5-13(14)15/h2-6,11H,1,7-9H2,(H,17,18)
InChIKeyKJNYGTHXEWGTHF-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.44
Rot. Bonds6

About 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile

4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile (PubChem CID 103702802) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile
PubChem CID103702802
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile
SMILESC=CCSCCNc1c(C#N)cnc2ccccc12
InChIInChI=1S/C15H15N3S/c1-2-8-19-9-7-17-15-12(10-16)11-18-14-6-4-3-5-13(14)15/h2-6,11H,1,7-9H2,(H,17,18)
InChIKeyKJNYGTHXEWGTHF-UHFFFAOYSA-N
XLogP3.44
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(3-hydroxypropylamino)quinoline-3-carbonitrile
CID 43668972
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-(4-methylpentylamino)quinoline-3-carbonitrile
CID 61038828
3-[(3-cyanoquinolin-4-yl)amino]propanamide
CID 43669033
4-(2-pyrazol-1-ylethylamino)quinoline-3-carbonitrile
CID 61463091
4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]quinoline-3-carbonitrile
CID 107489421
4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]quinoline-3-carbonitrile
CID 103744302
4-[2-(2-hydroxypropylamino)ethylamino]quinoline-3-carbonitrile
CID 104594174
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
4-[[4-(methoxymethyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133310634
N-[2-[(3-cyanoquinolin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 115657281

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile (CID 103702802) is 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile is C=CCSCCNc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile?
The InChIKey is KJNYGTHXEWGTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c1-2-8-19-9-7-17-15-12(10-16)11-18-14-6-4-3-5-13(14)15/h2-6,11H,1,7-9H2,(H,17,18).
What are the key properties of 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile?
4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile has a molecular weight of 269.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylsulfanylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 103702802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).