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

C8H8N2OS2 — CID 3531601

IUPAC3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C8H8N2OS2/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12)
InChIKeyQQPGLIIOMJKXPS-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.14
Rot. Bonds1

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

3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 3531601) has the molecular formula C8H8N2OS2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID3531601
Molecular FormulaC8H8N2OS2
Molecular Weight212.30 g/mol
Exact Mass212.01
IUPAC Name3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C8H8N2OS2/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12)
InChIKeyQQPGLIIOMJKXPS-UHFFFAOYSA-N
XLogP2.14
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.14
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 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 3531601) is 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QQPGLIIOMJKXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS2/c1-2-10-7(11)6-5(3-4-13-6)9-8(10)12/h3-4H,2H2,1H3,(H,9,12).
What are the key properties of 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 212.30 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3531601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).