5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one

C11H10N2OS — CID 3987924

IUPAC5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyIQONBPISLRWNJP-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.02
Rot. Bonds2

About 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one

5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3987924) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3987924
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKeyIQONBPISLRWNJP-UHFFFAOYSA-N
XLogP2.02
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 3987924) is 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IQONBPISLRWNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15).
What are the key properties of 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 218.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3987924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).