3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile

C12H13N3S — CID 142177935

IUPAC3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1CCCCn1ccnc1
InChIInChI=1S/C12H13N3S/c13-9-12-11(4-8-16-12)3-1-2-6-15-7-5-14-10-15/h4-5,7-8,10H,1-3,6H2
InChIKeyGJDXAQSCSYSFLY-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.84
Rot. Bonds5

About 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile

3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile (PubChem CID 142177935) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile
PubChem CID142177935
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile
SMILESN#Cc1sccc1CCCCn1ccnc1
InChIInChI=1S/C12H13N3S/c13-9-12-11(4-8-16-12)3-1-2-6-15-7-5-14-10-15/h4-5,7-8,10H,1-3,6H2
InChIKeyGJDXAQSCSYSFLY-UHFFFAOYSA-N
XLogP2.84
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(8-phenyloctyl)imidazole
CID 102394184
4-imidazol-1-ylbutanenitrile
CID 10855507
1-[3-(4-methylthiophen-3-yl)propyl]imidazole
CID 67658742
1-[6-(4-bromophenyl)hexyl]imidazole
CID 141475213
3-(4-imidazol-1-ylbutyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzene-1,2-dicarbonitrile
CID 44611139
3-chloro-6-(4-imidazol-1-ylbutyl)pyridazine
CID 86629217
N-(3-imidazol-1-ylpropyl)thiophen-2-amine
CID 91018147
zinc;bis(1-butylimidazole);dithiocyanate
CID 25168486
4-[[4-(8-imidazol-1-yloctoxy)phenyl]diazenyl]benzonitrile
CID 101189546
7-imidazol-1-ylheptane-1-thiol
CID 156850258
5-fluoro-2-(4-imidazol-1-ylbutylamino)benzonitrile
CID 63673453

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile?
The IUPAC name of 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile (CID 142177935) is 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile.
What is the SMILES notation for 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile?
The canonical SMILES for 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile is N#Cc1sccc1CCCCn1ccnc1.
What is the InChIKey of 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile?
The InChIKey is GJDXAQSCSYSFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-9-12-11(4-8-16-12)3-1-2-6-15-7-5-14-10-15/h4-5,7-8,10H,1-3,6H2.
What are the key properties of 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile?
3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylbutyl)thiophene-2-carbonitrile is sourced from PubChem (CID 142177935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).