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

C9H10N2OS2 — CID 671758

IUPAC3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C)c(=O)c2c1C
InChIInChI=1S/C9H10N2OS2/c1-4-5(2)14-7-6(4)8(12)11(3)9(13)10-7/h1-3H3,(H,10,13)
InChIKeyGNCWNPBBEFFQFM-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.27
Rot. Bonds

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

3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 671758) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID671758
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C)c(=O)c2c1C
InChIInChI=1S/C9H10N2OS2/c1-4-5(2)14-7-6(4)8(12)11(3)9(13)10-7/h1-3H3,(H,10,13)
InChIKeyGNCWNPBBEFFQFM-UHFFFAOYSA-N
XLogP2.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.27
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 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 671758) is 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C)c(=O)c2c1C.
What is the InChIKey of 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GNCWNPBBEFFQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c1-4-5(2)14-7-6(4)8(12)11(3)9(13)10-7/h1-3H3,(H,10,13).
What are the key properties of 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 226.33 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 671758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).