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

C11H14N2OS2 — CID 2097911

IUPAC6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(=S)[nH]c2sc(CC)cc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeyIRBBKEOKJPLMIF-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.09
Rot. Bonds3

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

6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2097911) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2097911
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(=S)[nH]c2sc(CC)cc2c1=O
InChIInChI=1S/C11H14N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15)
InChIKeyIRBBKEOKJPLMIF-UHFFFAOYSA-N
XLogP3.09
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.09
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 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2097911) is 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCCn1c(=S)[nH]c2sc(CC)cc2c1=O.
What is the InChIKey of 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IRBBKEOKJPLMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-3-5-13-10(14)8-6-7(4-2)16-9(8)12-11(13)15/h6H,3-5H2,1-2H3,(H,12,15).
What are the key properties of 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 254.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-propyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2097911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).