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

C7H10N2O2S2 — CID 106475638

IUPAC6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C7H10N2O2S2/c1-5-3-7(12)9-6(8-5)4-13(2,10)11/h3H,4H2,1-2H3,(H,8,9,12)
InChIKeyIVVUHANUOUIZMU-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.99
Rot. Bonds2

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

6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106475638) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
PubChem CID106475638
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(CS(C)(=O)=O)[nH]1
InChIInChI=1S/C7H10N2O2S2/c1-5-3-7(12)9-6(8-5)4-13(2,10)11/h3H,4H2,1-2H3,(H,8,9,12)
InChIKeyIVVUHANUOUIZMU-UHFFFAOYSA-N
XLogP0.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.99
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

2-(methylsulfonylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475123
2-(1-methylsulfonylethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475141
2-(methylsulfonylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475381
2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475399
6-methyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106475655
6-methyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475777
6-ethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476140
6-ethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476156
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662
5,6-dimethyl-2-(1-methylsulfonylethyl)-1H-pyrimidine-4-thione
CID 106476678
5-bromo-6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106479062

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione (CID 106475638) is 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(CS(C)(=O)=O)[nH]1.
What is the InChIKey of 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is IVVUHANUOUIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-5-3-7(12)9-6(8-5)4-13(2,10)11/h3H,4H2,1-2H3,(H,8,9,12).
What are the key properties of 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione?
6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 218.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).