6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C6H8N2O2S — CID 12071302

IUPAC6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)cc(=O)n(C)c1=S
InChIInChI=1S/C6H8N2O2S/c1-7-4(9)3-5(10)8(2)6(7)11/h3,9H,1-2H3
InChIKeyVQLAFCFXVPLZKI-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.16
Rot. Bonds

About 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 12071302) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID12071302
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)cc(=O)n(C)c1=S
InChIInChI=1S/C6H8N2O2S/c1-7-4(9)3-5(10)8(2)6(7)11/h3,9H,1-2H3
InChIKeyVQLAFCFXVPLZKI-UHFFFAOYSA-N
XLogP0.16
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.16
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 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 12071302) is 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)cc(=O)n(C)c1=S.
What is the InChIKey of 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VQLAFCFXVPLZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-7-4(9)3-5(10)8(2)6(7)11/h3,9H,1-2H3.
What are the key properties of 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 172.21 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 12071302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).