4-(4-ethylsulfanylanilino)butanenitrile

C12H16N2S — CID 115231467

IUPAC4-(4-ethylsulfanylanilino)butanenitrile
SMILESCCSc1ccc(NCCCC#N)cc1
InChIInChI=1S/C12H16N2S/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3
InChIKeyUSLWLTRXADCCDR-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.51
Rot. Bonds6

About 4-(4-ethylsulfanylanilino)butanenitrile

4-(4-ethylsulfanylanilino)butanenitrile (PubChem CID 115231467) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(4-ethylsulfanylanilino)butanenitrile.

Molecular Properties

Compound Name4-(4-ethylsulfanylanilino)butanenitrile
PubChem CID115231467
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(4-ethylsulfanylanilino)butanenitrile
SMILESCCSc1ccc(NCCCC#N)cc1
InChIInChI=1S/C12H16N2S/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3
InChIKeyUSLWLTRXADCCDR-UHFFFAOYSA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

Analyze 4-(4-ethylsulfanylanilino)butanenitrile 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

N'-(4-ethylsulfanylphenyl)propane-1,3-diamine
CID 98783323
4-[2-(4-ethylsulfanylphenyl)ethylamino]butanenitrile
CID 115231954
4-(4-propylanilino)butanenitrile
CID 43216271
4-(4-ethoxyanilino)butanenitrile
CID 28569601
4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
2-(4-ethylsulfanylanilino)-2-methylpropanenitrile
CID 115129026
4-(4-ethylsulfanylphenyl)pentanenitrile
CID 83935864
3-[[2-(4-ethylsulfanylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231368
N-cyclopropyl-N'-(4-ethylsulfanylphenyl)ethane-1,2-diamine
CID 115206764
3-[(4-ethylsulfanylanilino)methyl]oxetane-3-carbonitrile
CID 115247791
N'-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 115198290

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanylanilino)butanenitrile?
The IUPAC name of 4-(4-ethylsulfanylanilino)butanenitrile (CID 115231467) is 4-(4-ethylsulfanylanilino)butanenitrile.
What is the SMILES notation for 4-(4-ethylsulfanylanilino)butanenitrile?
The canonical SMILES for 4-(4-ethylsulfanylanilino)butanenitrile is CCSc1ccc(NCCCC#N)cc1.
What is the InChIKey of 4-(4-ethylsulfanylanilino)butanenitrile?
The InChIKey is USLWLTRXADCCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3.
What are the key properties of 4-(4-ethylsulfanylanilino)butanenitrile?
4-(4-ethylsulfanylanilino)butanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanylanilino)butanenitrile is sourced from PubChem (CID 115231467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).