2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile

C14H20N2S — CID 113457810

IUPAC2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC(C)C(C)(C)C)c1C#N
InChIInChI=1S/C14H20N2S/c1-10(14(2,3)4)16-12-7-6-8-13(17-5)11(12)9-15/h6-8,10,16H,1-5H3
InChIKeyGNZKNOCLHGMRAI-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.13
Rot. Bonds3

About 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile

2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile (PubChem CID 113457810) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
PubChem CID113457810
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(NC(C)C(C)(C)C)c1C#N
InChIInChI=1S/C14H20N2S/c1-10(14(2,3)4)16-12-7-6-8-13(17-5)11(12)9-15/h6-8,10,16H,1-5H3
InChIKeyGNZKNOCLHGMRAI-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-(5-hydroxypentan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385604
2-(4-methoxybutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113385585
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
CID 107749319
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-(2-cyano-3-methylsulfanylanilino)-2-cyclopropylacetic acid
CID 113385423
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 106157703
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
CID 113385489
2-iodo-6-methylsulfanylbenzonitrile
CID 90127102

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile (CID 113457810) is 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile is CSc1cccc(NC(C)C(C)(C)C)c1C#N.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile?
The InChIKey is GNZKNOCLHGMRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-10(14(2,3)4)16-12-7-6-8-13(17-5)11(12)9-15/h6-8,10,16H,1-5H3.
What are the key properties of 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile?
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile has a molecular weight of 248.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 113457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).