3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C10H12N2OS2 — CID 700125

IUPAC3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C10H12N2OS2/c1-4-12-9(13)7-5(2)6(3)15-8(7)11-10(12)14/h4H2,1-3H3,(H,11,14)
InChIKeyXLKJPERNTVDPON-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.76
Rot. Bonds1

About 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 700125) has the molecular formula C10H12N2OS2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID700125
Molecular FormulaC10H12N2OS2
Molecular Weight240.35 g/mol
Exact Mass240.04
IUPAC Name3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2sc(C)c(C)c2c1=O
InChIInChI=1S/C10H12N2OS2/c1-4-12-9(13)7-5(2)6(3)15-8(7)11-10(12)14/h4H2,1-3H3,(H,11,14)
InChIKeyXLKJPERNTVDPON-UHFFFAOYSA-N
XLogP2.76
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-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-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 700125) is 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c2sc(C)c(C)c2c1=O.
What is the InChIKey of 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XLKJPERNTVDPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS2/c1-4-12-9(13)7-5(2)6(3)15-8(7)11-10(12)14/h4H2,1-3H3,(H,11,14).
What are the key properties of 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 240.35 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 700125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).