2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile

C14H18N2S — CID 106428236

IUPAC2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H18N2S/c1-2-9-17-10-8-16-12-14(11-15)13-6-4-3-5-7-13/h2-7,14,16H,1,8-10,12H2
InChIKeyBWUABOAHYSUXJZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.80
Rot. Bonds8

About 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile

2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile (PubChem CID 106428236) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile.

Molecular Properties

Compound Name2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
PubChem CID106428236
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H18N2S/c1-2-9-17-10-8-16-12-14(11-15)13-6-4-3-5-7-13/h2-7,14,16H,1,8-10,12H2
InChIKeyBWUABOAHYSUXJZ-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-2-phenyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 106425394
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
CID 106427991
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
3-[2-(4-fluorophenyl)ethylamino]-2-phenylpropanenitrile
CID 64535575
3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
CID 106246789
N-[furan-2-yl(phenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 104531327
4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile
CID 113412677
1-(4-methoxyphenyl)-2-(2-prop-2-enylsulfanylethylamino)ethanol
CID 114187570
3-(2-cyclohexyloxyethylamino)-2-phenylpropanenitrile
CID 64538669

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The IUPAC name of 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile (CID 106428236) is 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile.
What is the SMILES notation for 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The canonical SMILES for 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile is C=CCSCCNCC(C#N)c1ccccc1.
What is the InChIKey of 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The InChIKey is BWUABOAHYSUXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-2-9-17-10-8-16-12-14(11-15)13-6-4-3-5-7-13/h2-7,14,16H,1,8-10,12H2.
What are the key properties of 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile has a molecular weight of 246.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile is sourced from PubChem (CID 106428236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).