4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile

C15H14N2S — CID 129016297

IUPAC4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(N)cc(C)c1Sc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2S/c1-10-7-13(17)8-11(2)15(10)18-14-5-3-12(9-16)4-6-14/h3-8H,17H2,1-2H3
InChIKeyOSDXJVULTQZVEF-UHFFFAOYSA-N
MW254.36 g/mol
LogP3.91
Rot. Bonds2

About 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile

4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile (PubChem CID 129016297) has the molecular formula C15H14N2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile
PubChem CID129016297
Molecular FormulaC15H14N2S
Molecular Weight254.36 g/mol
Exact Mass254.09
IUPAC Name4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile
SMILESCc1cc(N)cc(C)c1Sc1ccc(C#N)cc1
InChIInChI=1S/C15H14N2S/c1-10-7-13(17)8-11(2)15(10)18-14-5-3-12(9-16)4-6-14/h3-8H,17H2,1-2H3
InChIKeyOSDXJVULTQZVEF-UHFFFAOYSA-N
XLogP3.91
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-cyano-N'-[4-(4-cyanophenyl)sulfanyl-3,5-dimethylphenyl]carbamimidothioate
CID 129016065
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875694
4-(4-hydroxy-2-methylphenyl)sulfanylbenzonitrile
CID 91879591
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-amino(13C)benzonitrile
CID 10080388
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878310
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-amino-3-methylbenzonitrile
CID 7010316
4-(4-iodophenyl)sulfanylbenzonitrile
CID 91877786
4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3,5-dichloro-4-(4-methylphenyl)sulfanylaniline
CID 70590828

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile?
The IUPAC name of 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile (CID 129016297) is 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile is Cc1cc(N)cc(C)c1Sc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile?
The InChIKey is OSDXJVULTQZVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S/c1-10-7-13(17)8-11(2)15(10)18-14-5-3-12(9-16)4-6-14/h3-8H,17H2,1-2H3.
What are the key properties of 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile?
4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile has a molecular weight of 254.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dimethylphenyl)sulfanylbenzonitrile is sourced from PubChem (CID 129016297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).