2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one

C9H9N3OS2 — CID 63824290

IUPAC2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one
SMILESO=c1ccn(CCc2cscn2)c(=S)[nH]1
InChIInChI=1S/C9H9N3OS2/c13-8-2-4-12(9(14)11-8)3-1-7-5-15-6-10-7/h2,4-6H,1,3H2,(H,11,13,14)
InChIKeyZXTBVANJASTNCS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.61
Rot. Bonds3

About 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one

2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one (PubChem CID 63824290) has the molecular formula C9H9N3OS2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one
PubChem CID63824290
Molecular FormulaC9H9N3OS2
Molecular Weight239.32 g/mol
Exact Mass239.02
IUPAC Name2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one
SMILESO=c1ccn(CCc2cscn2)c(=S)[nH]1
InChIInChI=1S/C9H9N3OS2/c13-8-2-4-12(9(14)11-8)3-1-7-5-15-6-10-7/h2,4-6H,1,3H2,(H,11,13,14)
InChIKeyZXTBVANJASTNCS-UHFFFAOYSA-N
XLogP1.61
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one (CID 63824290) is 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one is O=c1ccn(CCc2cscn2)c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one?
The InChIKey is ZXTBVANJASTNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c13-8-2-4-12(9(14)11-8)3-1-7-5-15-6-10-7/h2,4-6H,1,3H2,(H,11,13,14).
What are the key properties of 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one?
2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one has a molecular weight of 239.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-[2-(1,3-thiazol-4-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63824290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).