6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

C10H16N2O2S2 — CID 106475886

IUPAC6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C10H16N2O2S2/c1-10(2,3)7-5-9(15)12-8(11-7)6-16(4,13)14/h5H,6H2,1-4H3,(H,11,12,15)
InChIKeyWFTJOYBWIZQVJX-UHFFFAOYSA-N
MW260.38 g/mol
LogP1.98
Rot. Bonds2

About 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475886) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475886
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C10H16N2O2S2/c1-10(2,3)7-5-9(15)12-8(11-7)6-16(4,13)14/h5H,6H2,1-4H3,(H,11,12,15)
InChIKeyWFTJOYBWIZQVJX-UHFFFAOYSA-N
XLogP1.98
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.98
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 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106475886) is 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is WFTJOYBWIZQVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-10(2,3)7-5-9(15)12-8(11-7)6-16(4,13)14/h5H,6H2,1-4H3,(H,11,12,15).
What are the key properties of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 260.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).