5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile

C12H18N2S — CID 79614341

IUPAC5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
SMILESCC(C)CC(C)NCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-9(2)4-10(3)14-7-12-5-11(6-13)8-15-12/h5,8-10,14H,4,7H2,1-3H3
InChIKeyHQFRVJYBRFBKGD-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.14
Rot. Bonds5

About 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile

5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79614341) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
PubChem CID79614341
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
SMILESCC(C)CC(C)NCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-9(2)4-10(3)14-7-12-5-11(6-13)8-15-12/h5,8-10,14H,4,7H2,1-3H3
InChIKeyHQFRVJYBRFBKGD-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-methyl-1-phenylbutyl)amino]methyl]thiophene-3-carbonitrile
CID 79544750
5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophene-3-carbonitrile
CID 79614141
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-3-carbonitrile
CID 79552930
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
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
5-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]thiophene-3-carbonitrile
CID 81380013
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-3-carbonitrile
CID 115673657
5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79553629

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile (CID 79614341) is 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile is CC(C)CC(C)NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is HQFRVJYBRFBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-9(2)4-10(3)14-7-12-5-11(6-13)8-15-12/h5,8-10,14H,4,7H2,1-3H3.
What are the key properties of 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile?
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).