5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile

C12H18N2S — CID 115675860

IUPAC5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
SMILESCC(NCc1ccc(C#N)s1)C(C)(C)C
InChIInChI=1S/C12H18N2S/c1-9(12(2,3)4)14-8-11-6-5-10(7-13)15-11/h5-6,9,14H,8H2,1-4H3
InChIKeyQZEPMYPZECYLOF-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.14
Rot. Bonds3

About 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile

5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile (PubChem CID 115675860) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
PubChem CID115675860
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile
SMILESCC(NCc1ccc(C#N)s1)C(C)(C)C
InChIInChI=1S/C12H18N2S/c1-9(12(2,3)4)14-8-11-6-5-10(7-13)15-11/h5-6,9,14H,8H2,1-4H3
InChIKeyQZEPMYPZECYLOF-UHFFFAOYSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-cyanopropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 104586907
5-[(1-cyclopentylethylamino)methyl]thiophene-2-carbonitrile
CID 115675878
5-[(1-cyclopropylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675866
5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675962
5-[(heptan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675332
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
5-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675506
5-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 104865144
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-2-carbonitrile
CID 113481612
2-[(5-cyanothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 115675429
5-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675608

Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile (CID 115675860) is 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile is CC(NCc1ccc(C#N)s1)C(C)(C)C.
What is the InChIKey of 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile?
The InChIKey is QZEPMYPZECYLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(12(2,3)4)14-8-11-6-5-10(7-13)15-11/h5-6,9,14H,8H2,1-4H3.
What are the key properties of 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile?
5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-dimethylbutan-2-ylamino)methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115675860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).