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

C7H8N4S — CID 21272619

IUPAC3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cn[nH]c1
InChIInChI=1S/C7H8N4S/c12-7-8-1-2-11(7)5-6-3-9-10-4-6/h1-4H,5H2,(H,8,12)(H,9,10)
InChIKeyDBAWGJPHHAVLDA-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.32
Rot. Bonds2

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

3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione (PubChem CID 21272619) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione
PubChem CID21272619
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1cn[nH]c1
InChIInChI=1S/C7H8N4S/c12-7-8-1-2-11(7)5-6-3-9-10-4-6/h1-4H,5H2,(H,8,12)(H,9,10)
InChIKeyDBAWGJPHHAVLDA-UHFFFAOYSA-N
XLogP1.32
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione (CID 21272619) is 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1cn[nH]c1.
What is the InChIKey of 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is DBAWGJPHHAVLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c12-7-8-1-2-11(7)5-6-3-9-10-4-6/h1-4H,5H2,(H,8,12)(H,9,10).
What are the key properties of 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione?
3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 180.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 21272619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).