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

C11H10N2OS — CID 11746091

IUPAC3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10-6-7-12-11(15)13(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15)
InChIKeyILBPTKLQXQKKSN-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.95
Rot. Bonds2

About 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one

3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 11746091) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID11746091
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-10-6-7-12-11(15)13(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15)
InChIKeyILBPTKLQXQKKSN-UHFFFAOYSA-N
XLogP1.95
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 11746091) is 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ILBPTKLQXQKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-6-7-12-11(15)13(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,15).
What are the key properties of 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 218.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 11746091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).