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

C12H18N2S — CID 79553786

IUPAC5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(C)C(C)CNCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-9(2)10(3)6-14-7-12-4-11(5-13)8-15-12/h4,8-10,14H,6-7H2,1-3H3
InChIKeyPICZAIKTCRREBD-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.00
Rot. Bonds5

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

5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553786) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553786
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(C)C(C)CNCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-9(2)10(3)6-14-7-12-4-11(5-13)8-15-12/h4,8-10,14H,6-7H2,1-3H3
InChIKeyPICZAIKTCRREBD-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79614229
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[[(1-methylcyclobutyl)methylamino]methyl]thiophene-3-carbonitrile
CID 103735904
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930
5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
CID 115711758
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-3-carbonitrile
CID 115673657
5-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]thiophene-3-carbonitrile
CID 111696128

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile (CID 79553786) is 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile is CC(C)C(C)CNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is PICZAIKTCRREBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(2)10(3)6-14-7-12-4-11(5-13)8-15-12/h4,8-10,14H,6-7H2,1-3H3.
What are the key properties of 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile?
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).