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

C10H14N2O2S2 — CID 106476294

IUPAC2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-2-8-5-9(15)12-10(11-8)7-3-4-16(13,14)6-7/h5,7H,2-4,6H2,1H3,(H,11,12,15)
InChIKeyCFYBMTMNFSUPQZ-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.60
Rot. Bonds2

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

2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106476294) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106476294
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-2-8-5-9(15)12-10(11-8)7-3-4-16(13,14)6-7/h5,7H,2-4,6H2,1H3,(H,11,12,15)
InChIKeyCFYBMTMNFSUPQZ-UHFFFAOYSA-N
XLogP1.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione (CID 106476294) is 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione is CCc1cc(=S)nc(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is CFYBMTMNFSUPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-2-8-5-9(15)12-10(11-8)7-3-4-16(13,14)6-7/h5,7H,2-4,6H2,1H3,(H,11,12,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione?
2-(1,1-dioxothiolan-3-yl)-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 258.37 g/mol, XLogP of 1.60, 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)-6-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).