5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H7BrN2OS2 — CID 760037

IUPAC5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrN2OS2/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(16)14-12(17)15-11/h1-5H,(H2,14,15,16,17)
InChIKeyNTAJPZDBKREMIK-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.08
Rot. Bonds1

About 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 760037) has the molecular formula C12H7BrN2OS2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID760037
Molecular FormulaC12H7BrN2OS2
Molecular Weight339.24 g/mol
Exact Mass337.92
IUPAC Name5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C12H7BrN2OS2/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(16)14-12(17)15-11/h1-5H,(H2,14,15,16,17)
InChIKeyNTAJPZDBKREMIK-UHFFFAOYSA-N
XLogP4.08
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 760037) is 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NTAJPZDBKREMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2OS2/c13-7-3-1-6(2-4-7)8-5-18-11-9(8)10(16)14-12(17)15-11/h1-5H,(H2,14,15,16,17).
What are the key properties of 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 339.24 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 760037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).