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

C5H6N2O2S — CID 18713861

IUPAC6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)
InChIKeyJSOFIJCZFNMFQH-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.45
Rot. Bonds

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

6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 18713861) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID18713861
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10)
InChIKeyJSOFIJCZFNMFQH-UHFFFAOYSA-N
XLogP0.45
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.45
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 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 18713861) is 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is JSOFIJCZFNMFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H3,6,7,8,9,10).
What are the key properties of 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 158.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 18713861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).