2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile

C14H20N2S — CID 115131542

IUPAC2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCCSc1ccc(C(C)(C)CNCC#N)cc1
InChIInChI=1S/C14H20N2S/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,10-11H2,1-3H3
InChIKeyPIOQFTKCSGHXIN-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.19
Rot. Bonds6

About 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile

2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile (PubChem CID 115131542) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
PubChem CID115131542
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile
SMILESCCSc1ccc(C(C)(C)CNCC#N)cc1
InChIInChI=1S/C14H20N2S/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,10-11H2,1-3H3
InChIKeyPIOQFTKCSGHXIN-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
1-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propan-2-one
CID 115235308
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
2-[[2-(5-tert-butyl-2-methylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131487
3-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231309
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
3-[[2-(4-ethylphenyl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234368
2-[[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131477
2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
CID 115129026
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129723
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
N-(chloromethyl)-2-methyl-2-(4-methylsulfanylphenyl)propan-1-amine
CID 115263682

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile?
The IUPAC name of 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile (CID 115131542) is 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile.
What is the SMILES notation for 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile?
The canonical SMILES for 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile is CCSc1ccc(C(C)(C)CNCC#N)cc1.
What is the InChIKey of 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile?
The InChIKey is PIOQFTKCSGHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-17-13-7-5-12(6-8-13)14(2,3)11-16-10-9-15/h5-8,16H,4,10-11H2,1-3H3.
What are the key properties of 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile?
2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile has a molecular weight of 248.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]acetonitrile is sourced from PubChem (CID 115131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).