5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione

C8H8N4OS — CID 13223441

IUPAC5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ncc(-c2n[nH]c(=S)o2)c(C)n1
InChIInChI=1S/C8H8N4OS/c1-4-6(3-9-5(2)10-4)7-11-12-8(14)13-7/h3H,1-2H3,(H,12,14)
InChIKeyCZPRNBIZYZZGIV-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.81
Rot. Bonds1

About 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione

5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 13223441) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID13223441
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ncc(-c2n[nH]c(=S)o2)c(C)n1
InChIInChI=1S/C8H8N4OS/c1-4-6(3-9-5(2)10-4)7-11-12-8(14)13-7/h3H,1-2H3,(H,12,14)
InChIKeyCZPRNBIZYZZGIV-UHFFFAOYSA-N
XLogP1.81
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione (CID 13223441) is 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1ncc(-c2n[nH]c(=S)o2)c(C)n1.
What is the InChIKey of 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CZPRNBIZYZZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-4-6(3-9-5(2)10-4)7-11-12-8(14)13-7/h3H,1-2H3,(H,12,14).
What are the key properties of 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 208.25 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpyrimidin-5-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 13223441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).