6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

C9H14N2O2S2 — CID 106476156

IUPAC6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-4-7-5-8(14)11-9(10-7)6(2)15(3,12)13/h5-6H,4H2,1-3H3,(H,10,11,14)
InChIKeyXXTBGCISESYSPQ-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.81
Rot. Bonds3

About 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106476156) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106476156
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1
InChIInChI=1S/C9H14N2O2S2/c1-4-7-5-8(14)11-9(10-7)6(2)15(3,12)13/h5-6H,4H2,1-3H3,(H,10,11,14)
InChIKeyXXTBGCISESYSPQ-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 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106476156) is 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C(C)S(C)(=O)=O)[nH]1.
What is the InChIKey of 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is XXTBGCISESYSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-4-7-5-8(14)11-9(10-7)6(2)15(3,12)13/h5-6H,4H2,1-3H3,(H,10,11,14).
What are the key properties of 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
6-ethyl-2-(1-methylsulfonylethyl)-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 6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).