3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione

C6H6N4S — CID 66668638

IUPAC3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cn[nH]c1
InChIInChI=1S/C6H6N4S/c11-6-7-1-2-10(6)5-3-8-9-4-5/h1-4H,(H,7,11)(H,8,9)
InChIKeyKMRACEWTRZKZBW-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.26
Rot. Bonds1

About 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione

3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione (PubChem CID 66668638) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione
PubChem CID66668638
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1cn[nH]c1
InChIInChI=1S/C6H6N4S/c11-6-7-1-2-10(6)5-3-8-9-4-5/h1-4H,(H,7,11)(H,8,9)
InChIKeyKMRACEWTRZKZBW-UHFFFAOYSA-N
XLogP1.26
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-pyrazol-4-yl)-1H-imidazole-2-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 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione (CID 66668638) is 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione is S=c1[nH]ccn1-c1cn[nH]c1.
What is the InChIKey of 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione?
The InChIKey is KMRACEWTRZKZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c11-6-7-1-2-10(6)5-3-8-9-4-5/h1-4H,(H,7,11)(H,8,9).
What are the key properties of 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione?
3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione has a molecular weight of 166.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66668638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).