1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile

C12H16N4S — CID 112595919

IUPAC1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile
SMILESCCC(CC)(CS)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H16N4S/c1-3-12(4-2,8-17)7-16-9-15-10(5-13)11(16)6-14/h9,17H,3-4,7-8H2,1-2H3
InChIKeyAGKNKQMHWOQKAR-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile

1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595919) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile
PubChem CID112595919
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile
SMILESCCC(CC)(CS)Cn1cnc(C#N)c1C#N
InChIInChI=1S/C12H16N4S/c1-3-12(4-2,8-17)7-16-9-15-10(5-13)11(16)6-14/h9,17H,3-4,7-8H2,1-2H3
InChIKeyAGKNKQMHWOQKAR-UHFFFAOYSA-N
XLogP2.36
TPSA65.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-nonylimidazole-4,5-dicarbonitrile
CID 112595489
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-[2-(dimethylamino)ethyl]imidazole-4,5-dicarbonitrile
CID 112595521
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-(3-oxobutyl)imidazole-4,5-dicarbonitrile
CID 112595254
1-[3-(methylamino)propyl]imidazole-4,5-dicarbonitrile
CID 112595329
1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
CID 112595359
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
4-(4,5-dicyanoimidazol-1-yl)-N,N-dimethylbutanamide
CID 112595697

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile (CID 112595919) is 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile is CCC(CC)(CS)Cn1cnc(C#N)c1C#N.
What is the InChIKey of 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile?
The InChIKey is AGKNKQMHWOQKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-12(4-2,8-17)7-16-9-15-10(5-13)11(16)6-14/h9,17H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile?
1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).