5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C8H12N2O2S — CID 2843975

IUPAC5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(C)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4(2)5-6(11)9-8(13)10-7(5)12/h4H,3H2,1-2H3,(H3,9,10,11,12,13)
InChIKeyBLSSQUNLOYTCIY-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.65
Rot. Bonds2

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

5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2843975) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2843975
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCC(C)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H12N2O2S/c1-3-4(2)5-6(11)9-8(13)10-7(5)12/h4H,3H2,1-2H3,(H3,9,10,11,12,13)
InChIKeyBLSSQUNLOYTCIY-UHFFFAOYSA-N
XLogP1.65
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.65
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-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 2843975) is 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCC(C)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BLSSQUNLOYTCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-4(2)5-6(11)9-8(13)10-7(5)12/h4H,3H2,1-2H3,(H3,9,10,11,12,13).
What are the key properties of 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 200.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2843975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).