6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione

C10H16N2O2S2 — CID 106477913

IUPAC6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1C(C)C
InChIInChI=1S/C10H16N2O2S2/c1-6(2)9-7(3)11-8(12-10(9)15)5-16(4,13)14/h6H,5H2,1-4H3,(H,11,12,15)
InChIKeyAORZTQKRXSFFOQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.12
Rot. Bonds3

About 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione

6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477913) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477913
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CS(C)(=O)=O)nc(=S)c1C(C)C
InChIInChI=1S/C10H16N2O2S2/c1-6(2)9-7(3)11-8(12-10(9)15)5-16(4,13)14/h6H,5H2,1-4H3,(H,11,12,15)
InChIKeyAORZTQKRXSFFOQ-UHFFFAOYSA-N
XLogP2.12
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.12
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-propan-2-yl-1H-pyrimidine-4-thione
CID 106475381
2-(1-methylsulfonylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475399
2-(1,1-dioxothiolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475547
6-tert-butyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106475886
5,6-dimethyl-2-(methylsulfonylmethyl)-1H-pyrimidine-4-thione
CID 106476662
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
2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106477073
2-(Methylsulfonylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477409
6-methyl-2-(1-methylsulfonylethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477928
6-methyl-5-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106477949
2-(tert-butylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477950

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477913) is 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CS(C)(=O)=O)nc(=S)c1C(C)C.
What is the InChIKey of 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AORZTQKRXSFFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-6(2)9-7(3)11-8(12-10(9)15)5-16(4,13)14/h6H,5H2,1-4H3,(H,11,12,15).
What are the key properties of 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione?
6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 260.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(methylsulfonylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).