1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea

C11H16N4O — CID 15065573

IUPAC1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C11H16N4O/c1-13(2)11(16)14(3)7-4-5-8-15-9-6-12-10-15/h6,9-10H,7-8H2,1-3H3
InChIKeyFSEQWXVAKCSDHE-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.50
Rot. Bonds2

About 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea

1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea (PubChem CID 15065573) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
PubChem CID15065573
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C11H16N4O/c1-13(2)11(16)14(3)7-4-5-8-15-9-6-12-10-15/h6,9-10H,7-8H2,1-3H3
InChIKeyFSEQWXVAKCSDHE-UHFFFAOYSA-N
XLogP0.50
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea 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-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea?
The IUPAC name of 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea (CID 15065573) is 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea is CN(C)C(=O)N(C)CC#CCn1ccnc1.
What is the InChIKey of 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea?
The InChIKey is FSEQWXVAKCSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-13(2)11(16)14(3)7-4-5-8-15-9-6-12-10-15/h6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea?
1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea has a molecular weight of 220.28 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbut-2-ynyl)-1,3,3-trimethylurea is sourced from PubChem (CID 15065573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).