2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile

C13H15N3S — CID 65256857

IUPAC2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1ccnc1-c1cccs1
InChIInChI=1S/C13H15N3S/c1-13(2,10-14)5-7-16-8-6-15-12(16)11-4-3-9-17-11/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyAJPJGQNPJQCZSM-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.55
Rot. Bonds4

About 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile

2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile (PubChem CID 65256857) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile
PubChem CID65256857
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1ccnc1-c1cccs1
InChIInChI=1S/C13H15N3S/c1-13(2,10-14)5-7-16-8-6-15-12(16)11-4-3-9-17-11/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyAJPJGQNPJQCZSM-UHFFFAOYSA-N
XLogP3.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile (CID 65256857) is 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile is CC(C)(C#N)CCn1ccnc1-c1cccs1.
What is the InChIKey of 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile?
The InChIKey is AJPJGQNPJQCZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-13(2,10-14)5-7-16-8-6-15-12(16)11-4-3-9-17-11/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile?
2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile has a molecular weight of 245.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-thiophen-2-ylimidazol-1-yl)butanenitrile is sourced from PubChem (CID 65256857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).