3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile

C11H15BrN2S — CID 116910433

IUPAC3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
SMILESCN(C)C(c1cc(Br)cs1)C(C)(C)C#N
InChIInChI=1S/C11H15BrN2S/c1-11(2,7-13)10(14(3)4)9-5-8(12)6-15-9/h5-6,10H,1-4H3
InChIKeyVCVLWAATUSWGFS-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.66
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile

3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile (PubChem CID 116910433) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
PubChem CID116910433
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
SMILESCN(C)C(c1cc(Br)cs1)C(C)(C)C#N
InChIInChI=1S/C11H15BrN2S/c1-11(2,7-13)10(14(3)4)9-5-8(12)6-15-9/h5-6,10H,1-4H3
InChIKeyVCVLWAATUSWGFS-UHFFFAOYSA-N
XLogP3.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910407
1-(4-bromothiophen-2-yl)-N,N,2,2-tetramethylbutane-1,4-diamine
CID 116905682
4-(4-bromothiophen-2-yl)-4-(dimethylamino)-3,3-dimethylbutanoic acid
CID 116908210
3-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910406
1-(4-bromothiophen-2-yl)-1-N,1-N,4-trimethylpentane-1,4-diamine
CID 116905818
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631
2-(4-bromothiophen-2-yl)-2-methylpropanenitrile
CID 83711404
2-(4-bromothiophen-2-yl)-2-(dimethylamino)ethanol
CID 116857267
2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid
CID 54595909
N-(4-bromothiophen-2-yl)-2-cyano-N,2-dimethylpropanamide
CID 115175042
N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 107355042
3-(dimethylamino)-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanenitrile
CID 116910428

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile (CID 116910433) is 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile is CN(C)C(c1cc(Br)cs1)C(C)(C)C#N.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile?
The InChIKey is VCVLWAATUSWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-11(2,7-13)10(14(3)4)9-5-8(12)6-15-9/h5-6,10H,1-4H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile?
3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile has a molecular weight of 287.23 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 116910433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).