1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one

C8H8N4OS — CID 79786105

IUPAC1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCn1ccc(-n2ccc(=O)[nH]c2=S)n1
InChIInChI=1S/C8H8N4OS/c1-11-4-2-6(10-11)12-5-3-7(13)9-8(12)14/h2-5H,1H3,(H,9,13,14)
InChIKeyXHUZMUMLMCNNBD-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.63
Rot. Bonds1

About 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one

1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 79786105) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID79786105
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESCn1ccc(-n2ccc(=O)[nH]c2=S)n1
InChIInChI=1S/C8H8N4OS/c1-11-4-2-6(10-11)12-5-3-7(13)9-8(12)14/h2-5H,1H3,(H,9,13,14)
InChIKeyXHUZMUMLMCNNBD-UHFFFAOYSA-N
XLogP0.63
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.63
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 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one (CID 79786105) is 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one is Cn1ccc(-n2ccc(=O)[nH]c2=S)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XHUZMUMLMCNNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-11-4-2-6(10-11)12-5-3-7(13)9-8(12)14/h2-5H,1H3,(H,9,13,14).
What are the key properties of 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one?
1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 208.25 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 79786105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).