2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione

C9H12N2O2S2 — CID 106475796

IUPAC2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C9H12N2O2S2/c1-6-4-8(14)11-9(10-6)7-2-3-15(12,13)5-7/h4,7H,2-3,5H2,1H3,(H,10,11,14)
InChIKeyKQGIAAIRIMBLCD-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.35
Rot. Bonds1

About 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione

2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475796) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475796
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C9H12N2O2S2/c1-6-4-8(14)11-9(10-6)7-2-3-15(12,13)5-7/h4,7H,2-3,5H2,1H3,(H,10,11,14)
InChIKeyKQGIAAIRIMBLCD-UHFFFAOYSA-N
XLogP1.35
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.35
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 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106475796) is 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is KQGIAAIRIMBLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-6-4-8(14)11-9(10-6)7-2-3-15(12,13)5-7/h4,7H,2-3,5H2,1H3,(H,10,11,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione?
2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 244.34 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).