6-tert-butyl-1H-pyrimidine-4-thione

C8H12N2S — CID 106475912

IUPAC6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc[nH]1
InChIInChI=1S/C8H12N2S/c1-8(2,3)6-4-7(11)10-5-9-6/h4-5H,1-3H3,(H,9,10,11)
InChIKeyCVBGHCCJGVZDDG-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.44
Rot. Bonds

About 6-tert-butyl-1H-pyrimidine-4-thione

6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475912) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475912
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc[nH]1
InChIInChI=1S/C8H12N2S/c1-8(2,3)6-4-7(11)10-5-9-6/h4-5H,1-3H3,(H,9,10,11)
InChIKeyCVBGHCCJGVZDDG-UHFFFAOYSA-N
XLogP2.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-1H-pyrimidine-4-thione (CID 106475912) is 6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc[nH]1.
What is the InChIKey of 6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is CVBGHCCJGVZDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-8(2,3)6-4-7(11)10-5-9-6/h4-5H,1-3H3,(H,9,10,11).
What are the key properties of 6-tert-butyl-1H-pyrimidine-4-thione?
6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 168.26 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).