5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile

C11H16N2OS — CID 79614141

IUPAC5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)[C@@H](CO)NCc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-8(2)11(6-14)13-5-10-3-9(4-12)7-15-10/h3,7-8,11,13-14H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyVWFKJTAASRMFJY-LLVKDONJSA-N
MW224.33 g/mol
LogP1.73
Rot. Bonds5

About 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile

5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile (PubChem CID 79614141) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
PubChem CID79614141
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
SMILESCC(C)[C@@H](CO)NCc1cc(C#N)cs1
InChIInChI=1S/C11H16N2OS/c1-8(2)11(6-14)13-5-10-3-9(4-12)7-15-10/h3,7-8,11,13-14H,5-6H2,1-2H3/t11-/m1/s1
InChIKeyVWFKJTAASRMFJY-LLVKDONJSA-N
XLogP1.73
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
5-[(1-cyclobutylethylamino)methyl]thiophene-3-carbonitrile
CID 115768375
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
5-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552920
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile (CID 79614141) is 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile is CC(C)[C@@H](CO)NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile?
The InChIKey is VWFKJTAASRMFJY-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-8(2)11(6-14)13-5-10-3-9(4-12)7-15-10/h3,7-8,11,13-14H,5-6H2,1-2H3/t11-/m1/s1.
What are the key properties of 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile?
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile has a molecular weight of 224.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).