6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione

C9H10N4S — CID 136696563

IUPAC6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ncc[nH]2)[nH]1
InChIInChI=1S/C9H10N4S/c1-2-6-5-7(14)13-9(12-6)8-10-3-4-11-8/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyBVUPBZRFARTHIN-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.09
Rot. Bonds2

About 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione

6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione (PubChem CID 136696563) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
PubChem CID136696563
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(-c2ncc[nH]2)[nH]1
InChIInChI=1S/C9H10N4S/c1-2-6-5-7(14)13-9(12-6)8-10-3-4-11-8/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyBVUPBZRFARTHIN-UHFFFAOYSA-N
XLogP2.09
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione 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 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione (CID 136696563) is 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(-c2ncc[nH]2)[nH]1.
What is the InChIKey of 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is BVUPBZRFARTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-2-6-5-7(14)13-9(12-6)8-10-3-4-11-8/h3-5H,2H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione?
6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 206.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 136696563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).