6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one

C8H8N4OS — CID 130938653

IUPAC6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1cncc1-c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H8N4OS/c1-12-4-9-3-6(12)5-2-7(13)11-8(14)10-5/h2-4H,1H3,(H2,10,11,13,14)
InChIKeyKLGOTMLFXSFVCN-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.83
Rot. Bonds1

About 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 130938653) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID130938653
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1cncc1-c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C8H8N4OS/c1-12-4-9-3-6(12)5-2-7(13)11-8(14)10-5/h2-4H,1H3,(H2,10,11,13,14)
InChIKeyKLGOTMLFXSFVCN-UHFFFAOYSA-N
XLogP0.83
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 130938653) is 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one is Cn1cncc1-c1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is KLGOTMLFXSFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-12-4-9-3-6(12)5-2-7(13)11-8(14)10-5/h2-4H,1H3,(H2,10,11,13,14).
What are the key properties of 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 208.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylimidazol-4-yl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 130938653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).