3-methyl-4-(2-methylsulfanylethylamino)benzonitrile

C11H14N2S — CID 63965457

IUPAC3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1ccc(C#N)cc1C
InChIInChI=1S/C11H14N2S/c1-9-7-10(8-12)3-4-11(9)13-5-6-14-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyJKNBDTSFTWTOON-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.64
Rot. Bonds4

About 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile

3-methyl-4-(2-methylsulfanylethylamino)benzonitrile (PubChem CID 63965457) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
PubChem CID63965457
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name3-methyl-4-(2-methylsulfanylethylamino)benzonitrile
SMILESCSCCNc1ccc(C#N)cc1C
InChIInChI=1S/C11H14N2S/c1-9-7-10(8-12)3-4-11(9)13-5-6-14-2/h3-4,7,13H,5-6H2,1-2H3
InChIKeyJKNBDTSFTWTOON-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
3-methyl-4-(methylamino)benzonitrile
CID 23343732
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
4-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 54934414
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068
2-(4-cyano-2-methylanilino)-N,N-dimethylacetamide
CID 60929299
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile?
The IUPAC name of 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile (CID 63965457) is 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile.
What is the SMILES notation for 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile?
The canonical SMILES for 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile is CSCCNc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile?
The InChIKey is JKNBDTSFTWTOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-9-7-10(8-12)3-4-11(9)13-5-6-14-2/h3-4,7,13H,5-6H2,1-2H3.
What are the key properties of 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile?
3-methyl-4-(2-methylsulfanylethylamino)benzonitrile has a molecular weight of 206.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfanylethylamino)benzonitrile is sourced from PubChem (CID 63965457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).