3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H10N2OS2 — CID 4620997

IUPAC3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C13H10N2OS2/c1-8-2-4-9(5-3-8)15-12(16)11-10(6-7-18-11)14-13(15)17/h2-7H,1H3,(H,14,17)
InChIKeyYOPFDCQMUBQXLA-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.42
Rot. Bonds1

About 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 4620997) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID4620997
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C13H10N2OS2/c1-8-2-4-9(5-3-8)15-12(16)11-10(6-7-18-11)14-13(15)17/h2-7H,1H3,(H,14,17)
InChIKeyYOPFDCQMUBQXLA-UHFFFAOYSA-N
XLogP3.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.42
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-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 4620997) is 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YOPFDCQMUBQXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c1-8-2-4-9(5-3-8)15-12(16)11-10(6-7-18-11)14-13(15)17/h2-7H,1H3,(H,14,17).
What are the key properties of 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 274.37 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4620997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).