5-[(hexylamino)methyl]thiophene-3-carbonitrile

C12H18N2S — CID 79545786

IUPAC5-[(hexylamino)methyl]thiophene-3-carbonitrile
SMILESCCCCCCNCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-2-3-4-5-6-14-9-12-7-11(8-13)10-15-12/h7,10,14H,2-6,9H2,1H3
InChIKeyIHYYAZLGUKXADH-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.29
Rot. Bonds7

About 5-[(hexylamino)methyl]thiophene-3-carbonitrile

5-[(hexylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79545786) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 5-[(hexylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(hexylamino)methyl]thiophene-3-carbonitrile
PubChem CID79545786
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name5-[(hexylamino)methyl]thiophene-3-carbonitrile
SMILESCCCCCCNCc1cc(C#N)cs1
InChIInChI=1S/C12H18N2S/c1-2-3-4-5-6-14-9-12-7-11(8-13)10-15-12/h7,10,14H,2-6,9H2,1H3
InChIKeyIHYYAZLGUKXADH-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-butylthiophene-3-carbonitrile
CID 174913029
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
5-[[3-(cyclopropylmethoxy)propylamino]methyl]thiophene-3-carbonitrile
CID 79544824
5-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79614229
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
CID 115673613
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439

Frequently Asked Questions

What is the IUPAC name of 5-[(hexylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(hexylamino)methyl]thiophene-3-carbonitrile (CID 79545786) is 5-[(hexylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(hexylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(hexylamino)methyl]thiophene-3-carbonitrile is CCCCCCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(hexylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is IHYYAZLGUKXADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-2-3-4-5-6-14-9-12-7-11(8-13)10-15-12/h7,10,14H,2-6,9H2,1H3.
What are the key properties of 5-[(hexylamino)methyl]thiophene-3-carbonitrile?
5-[(hexylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hexylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).