5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

C13H12N2O3S — CID 87999128

IUPAC5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)NC(=S)N(c2ccc3c(c2)COC3=O)C1=O
InChIInChI=1S/C13H12N2O3S/c1-13(2)11(17)15(12(19)14-13)8-3-4-9-7(5-8)6-18-10(9)16/h3-5H,6H2,1-2H3,(H,14,19)
InChIKeyDZCMTRINDCGBLE-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.36
Rot. Bonds1

About 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one

5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 87999128) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
PubChem CID87999128
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
SMILESCC1(C)NC(=S)N(c2ccc3c(c2)COC3=O)C1=O
InChIInChI=1S/C13H12N2O3S/c1-13(2)11(17)15(12(19)14-13)8-3-4-9-7(5-8)6-18-10(9)16/h3-5H,6H2,1-2H3,(H,14,19)
InChIKeyDZCMTRINDCGBLE-UHFFFAOYSA-N
XLogP1.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-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 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one (CID 87999128) is 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is CC1(C)NC(=S)N(c2ccc3c(c2)COC3=O)C1=O.
What is the InChIKey of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is DZCMTRINDCGBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-13(2)11(17)15(12(19)14-13)8-3-4-9-7(5-8)6-18-10(9)16/h3-5H,6H2,1-2H3,(H,14,19).
What are the key properties of 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one?
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87999128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).