2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione

C9H14N2O2S2 — CID 106475123

IUPAC2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-3-4-7-5-9(14)11-8(10-7)6-15(2,12)13/h5H,3-4,6H2,1-2H3,(H,10,11,14)
InChIKeyOOHFHHDMFZCILM-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.64
Rot. Bonds4

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

2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475123) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475123
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-3-4-7-5-9(14)11-8(10-7)6-15(2,12)13/h5H,3-4,6H2,1-2H3,(H,10,11,14)
InChIKeyOOHFHHDMFZCILM-UHFFFAOYSA-N
XLogP1.64
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.64
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-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475123) is 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is OOHFHHDMFZCILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-3-4-7-5-9(14)11-8(10-7)6-15(2,12)13/h5H,3-4,6H2,1-2H3,(H,10,11,14).
What are the key properties of 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 246.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).