2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C11H16N2O2S2 — CID 106477073

IUPAC2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCS(=O)(=O)C2)nc1=S
InChIInChI=1S/C11H16N2O2S2/c1-3-9-7(2)12-10(13-11(9)16)8-4-5-17(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13,16)
InChIKeyJSAILUVRSOPDKU-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.91
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106477073) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106477073
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(C2CCS(=O)(=O)C2)nc1=S
InChIInChI=1S/C11H16N2O2S2/c1-3-9-7(2)12-10(13-11(9)16)8-4-5-17(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13,16)
InChIKeyJSAILUVRSOPDKU-UHFFFAOYSA-N
XLogP1.91
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.91
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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106477073) is 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(C2CCS(=O)(=O)C2)nc1=S.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is JSAILUVRSOPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-3-9-7(2)12-10(13-11(9)16)8-4-5-17(14,15)6-8/h8H,3-6H2,1-2H3,(H,12,13,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(1,1-dioxothiolan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 272.39 g/mol, XLogP of 1.91, 2 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)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).