6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one

C11H10N2OS — CID 98461287

IUPAC6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one
SMILESO=C1CC(Cc2ccccc2)=NC(=S)N1
InChIInChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeyLXUUUGXOBAXERY-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.47
Rot. Bonds2

About 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one

6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one (PubChem CID 98461287) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one
PubChem CID98461287
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one
SMILESO=C1CC(Cc2ccccc2)=NC(=S)N1
InChIInChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeyLXUUUGXOBAXERY-UHFFFAOYSA-N
XLogP1.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 4235692
2-benzyl-6-bromo-3H-quinolin-4-one
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6-amino-2-sulfanylidene-5H-pyrimidin-4-one;hydrate
CID 170923209
3-(2-phenylethyl)-7-propyl-4,6-dihydrotriazolo[4,5-b][1,4]diazepin-5-one
CID 135410335
5-benzyl-1,2,4-triazole-3-thione
CID 71773682
2-(4-benzylpiperidin-1-yl)-1H-pyrimidine-4,6-dione
CID 139214607
phenyl(113C)methylbenzene
CID 11194569
1-(3,4-dibenzylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 87951558
2-benzyl-1,3-thiazol-4-one
CID 4520555
CID 70602235
CID 70602235
7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 139839851

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one (CID 98461287) is 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one is O=C1CC(Cc2ccccc2)=NC(=S)N1.
What is the InChIKey of 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one?
The InChIKey is LXUUUGXOBAXERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15).
What are the key properties of 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one?
6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one has a molecular weight of 218.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-sulfanylidene-5H-pyrimidin-4-one is sourced from PubChem (CID 98461287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).