1-but-2-ynyl-2-thiophen-2-ylimidazole

C11H10N2S — CID 86793739

IUPAC1-but-2-ynyl-2-thiophen-2-ylimidazole
SMILESCC#CCn1ccnc1-c1cccs1
InChIInChI=1S/C11H10N2S/c1-2-3-7-13-8-6-12-11(13)10-5-4-9-14-10/h4-6,8-9H,7H2,1H3
InChIKeyPUWFNTHYCAUBTN-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.63
Rot. Bonds2

About 1-but-2-ynyl-2-thiophen-2-ylimidazole

1-but-2-ynyl-2-thiophen-2-ylimidazole (PubChem CID 86793739) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-but-2-ynyl-2-thiophen-2-ylimidazole.

Molecular Properties

Compound Name1-but-2-ynyl-2-thiophen-2-ylimidazole
PubChem CID86793739
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name1-but-2-ynyl-2-thiophen-2-ylimidazole
SMILESCC#CCn1ccnc1-c1cccs1
InChIInChI=1S/C11H10N2S/c1-2-3-7-13-8-6-12-11(13)10-5-4-9-14-10/h4-6,8-9H,7H2,1H3
InChIKeyPUWFNTHYCAUBTN-UHFFFAOYSA-N
XLogP2.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-2-ynyl-2-thiophen-2-ylimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-2-thiophen-2-ylimidazole?
The IUPAC name of 1-but-2-ynyl-2-thiophen-2-ylimidazole (CID 86793739) is 1-but-2-ynyl-2-thiophen-2-ylimidazole.
What is the SMILES notation for 1-but-2-ynyl-2-thiophen-2-ylimidazole?
The canonical SMILES for 1-but-2-ynyl-2-thiophen-2-ylimidazole is CC#CCn1ccnc1-c1cccs1.
What is the InChIKey of 1-but-2-ynyl-2-thiophen-2-ylimidazole?
The InChIKey is PUWFNTHYCAUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-2-3-7-13-8-6-12-11(13)10-5-4-9-14-10/h4-6,8-9H,7H2,1H3.
What are the key properties of 1-but-2-ynyl-2-thiophen-2-ylimidazole?
1-but-2-ynyl-2-thiophen-2-ylimidazole has a molecular weight of 202.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-thiophen-2-ylimidazole is sourced from PubChem (CID 86793739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).