5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C6H8N2O2S — CID 3410065

IUPAC5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h2H2,1H3,(H3,7,8,9,10,11)
InChIKeyKEBHIEYNAGFLSF-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.70
Rot. Bonds1

About 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3410065) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3410065
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h2H2,1H3,(H3,7,8,9,10,11)
InChIKeyKEBHIEYNAGFLSF-UHFFFAOYSA-N
XLogP0.70
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.70
H-Bond Donors ≤ 53
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-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 3410065) is 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KEBHIEYNAGFLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h2H2,1H3,(H3,7,8,9,10,11).
What are the key properties of 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 172.21 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3410065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).