5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

C9H14N2O2S2 — CID 106476678

IUPAC5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C
InChIInChI=1S/C9H14N2O2S2/c1-5-6(2)10-8(11-9(5)14)7(3)15(4,12)13/h7H,1-4H3,(H,10,11,14)
InChIKeyAKHRZBCNOVUDTB-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.86
Rot. Bonds2

About 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione

5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (PubChem CID 106476678) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
PubChem CID106476678
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C
InChIInChI=1S/C9H14N2O2S2/c1-5-6(2)10-8(11-9(5)14)7(3)15(4,12)13/h7H,1-4H3,(H,10,11,14)
InChIKeyAKHRZBCNOVUDTB-UHFFFAOYSA-N
XLogP1.86
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106475638
6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106475655
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662
2-(1,1-dioxothiolan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476818
5-ethyl-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476906
5-ethyl-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476924
6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477928
6-ethyl-5-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106478163
6-ethyl-5-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106478182
5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106479062
5-bromo-6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106479078
5-bromo-2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480095

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione (CID 106476678) is 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(C(C)S(C)(=O)=O)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
The InChIKey is AKHRZBCNOVUDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-5-6(2)10-8(11-9(5)14)7(3)15(4,12)13/h7H,1-4H3,(H,10,11,14).
What are the key properties of 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione has a molecular weight of 246.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).