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

C8H12N2O2S2 — CID 106476662

IUPAC5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1C
InChIInChI=1S/C8H12N2O2S2/c1-5-6(2)9-7(10-8(5)13)4-14(3,11)12/h4H2,1-3H3,(H,9,10,13)
InChIKeyIQMIBTDNXFSVND-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.30
Rot. Bonds2

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

5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106476662) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106476662
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1C
InChIInChI=1S/C8H12N2O2S2/c1-5-6(2)9-7(10-8(5)13)4-14(3,11)12/h4H2,1-3H3,(H,9,10,13)
InChIKeyIQMIBTDNXFSVND-UHFFFAOYSA-N
XLogP1.30
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.30
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-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476678
5,6-dimethyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476797
2-(ethylsulfanylmethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476809
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-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477913
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

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106476662) is 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is Cc1[nH]c(CS(C)(=O)=O)nc(=S)c1C.
What is the InChIKey of 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is IQMIBTDNXFSVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-5-6(2)9-7(10-8(5)13)4-14(3,11)12/h4H2,1-3H3,(H,9,10,13).
What are the key properties of 5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 232.33 g/mol, XLogP of 1.30, 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-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).