2-(4-ethylsulfanylanilino)-2-methylpropanenitrile

C12H16N2S — CID 115129026

IUPAC2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
SMILESCCSc1ccc(NC(C)(C)C#N)cc1
InChIInChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)14-12(2,3)9-13/h5-8,14H,4H2,1-3H3
InChIKeyLHZAOBUSWGUSQH-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.51
Rot. Bonds4

About 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile

2-(4-ethylsulfanylanilino)-2-methylpropanenitrile (PubChem CID 115129026) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
PubChem CID115129026
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
SMILESCCSc1ccc(NC(C)(C)C#N)cc1
InChIInChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)14-12(2,3)9-13/h5-8,14H,4H2,1-3H3
InChIKeyLHZAOBUSWGUSQH-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylanilino)-2-methylpropanenitrile
CID 82125457
2-(4-chloroanilino)-2-methylpropanenitrile
CID 60719830
3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol
CID 115133859
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131542
2-(4-ethyl-3-fluoroanilino)-2-methylpropanenitrile
CID 123542022
4-aminophenol;2-(4-hydroxyanilino)-2-methylpropanenitrile
CID 160920367
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129723
N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile (CID 115129026) is 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile is CCSc1ccc(NC(C)(C)C#N)cc1.
What is the InChIKey of 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile?
The InChIKey is LHZAOBUSWGUSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)14-12(2,3)9-13/h5-8,14H,4H2,1-3H3.
What are the key properties of 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile?
2-(4-ethylsulfanylanilino)-2-methylpropanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 115129026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).