3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile

C12H15BrN2S — CID 102817362

IUPAC3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
SMILESCSC(C)(C)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2S/c1-12(2,16-3)8-15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,8H2,1-3H3
InChIKeyUPJAWGYPPQRIKS-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.87
Rot. Bonds4

About 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile

3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile (PubChem CID 102817362) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
PubChem CID102817362
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile
SMILESCSC(C)(C)CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H15BrN2S/c1-12(2,16-3)8-15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,8H2,1-3H3
InChIKeyUPJAWGYPPQRIKS-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
2-methyl-6-[(2-methyl-2-methylsulfanylpropyl)amino]pyridine-4-carbonitrile
CID 114766642
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-bromo-5-(2-prop-2-ynylsulfanylethylamino)benzonitrile
CID 106428658
3-bromo-5-[(1-methylcyclohexyl)methylamino]benzonitrile
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3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile (CID 102817362) is 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile is CSC(C)(C)CNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile?
The InChIKey is UPJAWGYPPQRIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-12(2,16-3)8-15-11-5-9(7-14)4-10(13)6-11/h4-6,15H,8H2,1-3H3.
What are the key properties of 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile?
3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile has a molecular weight of 299.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methyl-2-methylsulfanylpropyl)amino]benzonitrile is sourced from PubChem (CID 102817362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).