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

C6H4N2OS2 — CID 16768443

IUPAC2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ccsc12
InChIInChI=1S/C6H4N2OS2/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H,(H2,7,8,9,10)
InChIKeySZDUJHZOLZGLMV-UHFFFAOYSA-N
MW184.25 g/mol
LogP1.65
Rot. Bonds

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

2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 16768443) has the molecular formula C6H4N2OS2 and a molecular weight of 184.25 g/mol. Its IUPAC name is 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID16768443
Molecular FormulaC6H4N2OS2
Molecular Weight184.25 g/mol
Exact Mass183.98
IUPAC Name2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2ccsc12
InChIInChI=1S/C6H4N2OS2/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H,(H2,7,8,9,10)
InChIKeySZDUJHZOLZGLMV-UHFFFAOYSA-N
XLogP1.65
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 51.65
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 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 16768443) is 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2ccsc12.
What is the InChIKey of 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SZDUJHZOLZGLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2OS2/c9-5-4-3(1-2-11-4)7-6(10)8-5/h1-2H,(H2,7,8,9,10).
What are the key properties of 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 184.25 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 16768443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).