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

C8H8N4S — CID 21272627

IUPAC3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccncn1
InChIInChI=1S/C8H8N4S/c13-8-10-3-4-12(8)5-7-1-2-9-6-11-7/h1-4,6H,5H2,(H,10,13)
InChIKeyAKLXOCLCRQFMEN-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.38
Rot. Bonds2

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

3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione (PubChem CID 21272627) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione
PubChem CID21272627
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Cc1ccncn1
InChIInChI=1S/C8H8N4S/c13-8-10-3-4-12(8)5-7-1-2-9-6-11-7/h1-4,6H,5H2,(H,10,13)
InChIKeyAKLXOCLCRQFMEN-UHFFFAOYSA-N
XLogP1.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione (CID 21272627) is 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]ccn1Cc1ccncn1.
What is the InChIKey of 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is AKLXOCLCRQFMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c13-8-10-3-4-12(8)5-7-1-2-9-6-11-7/h1-4,6H,5H2,(H,10,13).
What are the key properties of 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione?
3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 192.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-4-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 21272627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).