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

C10H14N2OS — CID 79553008

IUPAC5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C10H14N2OS/c1-8(13)2-3-12-6-10-4-9(5-11)7-14-10/h4,7-8,12-13H,2-3,6H2,1H3
InChIKeyXOKITPATZJYIFK-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.48
Rot. Bonds5

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

5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile (PubChem CID 79553008) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
PubChem CID79553008
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
SMILESCC(O)CCNCc1cc(C#N)cs1
InChIInChI=1S/C10H14N2OS/c1-8(13)2-3-12-6-10-4-9(5-11)7-14-10/h4,7-8,12-13H,2-3,6H2,1H3
InChIKeyXOKITPATZJYIFK-UHFFFAOYSA-N
XLogP1.48
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-methylsulfinylbutylamino)methyl]thiophene-3-carbonitrile
CID 115711758
5-[(2,3-dimethylbutylamino)methyl]thiophene-3-carbonitrile
CID 79553786
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
5-[(4-methylpentan-2-ylamino)methyl]thiophene-3-carbonitrile
CID 79614341
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 115699238

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile (CID 79553008) is 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile is CC(O)CCNCc1cc(C#N)cs1.
What is the InChIKey of 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile?
The InChIKey is XOKITPATZJYIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-8(13)2-3-12-6-10-4-9(5-11)7-14-10/h4,7-8,12-13H,2-3,6H2,1H3.
What are the key properties of 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile?
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile has a molecular weight of 210.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79553008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).