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

C11H14N2OS2 — CID 2103970

IUPAC3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(CC)c(=O)c12
InChIInChI=1S/C11H14N2OS2/c1-4-7-6(3)16-9-8(7)10(14)13(5-2)11(15)12-9/h4-5H2,1-3H3,(H,12,15)
InChIKeyBDQLVNMCKJGWQT-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.01
Rot. Bonds2

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

3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2103970) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2103970
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(CC)c(=O)c12
InChIInChI=1S/C11H14N2OS2/c1-4-7-6(3)16-9-8(7)10(14)13(5-2)11(15)12-9/h4-5H2,1-3H3,(H,12,15)
InChIKeyBDQLVNMCKJGWQT-UHFFFAOYSA-N
XLogP3.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.01
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 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2103970) is 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(CC)c(=O)c12.
What is the InChIKey of 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BDQLVNMCKJGWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-4-7-6(3)16-9-8(7)10(14)13(5-2)11(15)12-9/h4-5H2,1-3H3,(H,12,15).
What are the key properties of 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 254.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2103970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).