3-pyrimidin-2-yl-1H-imidazole-2-thione

C7H6N4S — CID 10821198

IUPAC3-pyrimidin-2-yl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ncccn1
InChIInChI=1S/C7H6N4S/c12-7-10-4-5-11(7)6-8-2-1-3-9-6/h1-5H,(H,10,12)
InChIKeyOGPAAKYPFUXHNA-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.32
Rot. Bonds1

About 3-pyrimidin-2-yl-1H-imidazole-2-thione

3-pyrimidin-2-yl-1H-imidazole-2-thione (PubChem CID 10821198) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-pyrimidin-2-yl-1H-imidazole-2-thione
PubChem CID10821198
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name3-pyrimidin-2-yl-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ncccn1
InChIInChI=1S/C7H6N4S/c12-7-10-4-5-11(7)6-8-2-1-3-9-6/h1-5H,(H,10,12)
InChIKeyOGPAAKYPFUXHNA-UHFFFAOYSA-N
XLogP1.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.32
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-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-pyrimidin-2-yl-1H-imidazole-2-thione (CID 10821198) is 3-pyrimidin-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-pyrimidin-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-pyrimidin-2-yl-1H-imidazole-2-thione is S=c1[nH]ccn1-c1ncccn1.
What is the InChIKey of 3-pyrimidin-2-yl-1H-imidazole-2-thione?
The InChIKey is OGPAAKYPFUXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c12-7-10-4-5-11(7)6-8-2-1-3-9-6/h1-5H,(H,10,12).
What are the key properties of 3-pyrimidin-2-yl-1H-imidazole-2-thione?
3-pyrimidin-2-yl-1H-imidazole-2-thione has a molecular weight of 178.22 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 10821198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).