2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C9H14N2O2S2 — CID 106475381

IUPAC2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-6(2)7-4-9(14)11-8(10-7)5-15(3,12)13/h4,6H,5H2,1-3H3,(H,10,11,14)
InChIKeyNBBGOMYLIBQDEC-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.81
Rot. Bonds3

About 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475381) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475381
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-6(2)7-4-9(14)11-8(10-7)5-15(3,12)13/h4,6H,5H2,1-3H3,(H,10,11,14)
InChIKeyNBBGOMYLIBQDEC-UHFFFAOYSA-N
XLogP1.81
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.81
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 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475381) is 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is NBBGOMYLIBQDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-6(2)7-4-9(14)11-8(10-7)5-15(3,12)13/h4,6H,5H2,1-3H3,(H,10,11,14).
What are the key properties of 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 246.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).