3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one

C8H12N2O3S2 — CID 17446869

IUPAC3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C8H12N2O3S2/c1-5-7(11)10(8(14)9-5)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3,(H,9,14)
InChIKeyGAQKATHBUOPGIM-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.72
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one

3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 17446869) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID17446869
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C8H12N2O3S2/c1-5-7(11)10(8(14)9-5)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3,(H,9,14)
InChIKeyGAQKATHBUOPGIM-UHFFFAOYSA-N
XLogP-0.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one 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 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 17446869) is 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1NC(=S)N(C2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GAQKATHBUOPGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c1-5-7(11)10(8(14)9-5)6-2-3-15(12,13)4-6/h5-6H,2-4H2,1H3,(H,9,14).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.33 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 17446869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).