1-benzyl-4-sulfanylidenepyrimidin-2-one

C11H10N2OS — CID 91621363

IUPAC1-benzyl-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-11-12-10(15)6-7-13(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)
InChIKeyBRNMCCYXYSWBJZ-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.95
Rot. Bonds2

About 1-benzyl-4-sulfanylidenepyrimidin-2-one

1-benzyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 91621363) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-benzyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-sulfanylidenepyrimidin-2-one
PubChem CID91621363
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name1-benzyl-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)ccn1Cc1ccccc1
InChIInChI=1S/C11H10N2OS/c14-11-12-10(15)6-7-13(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)
InChIKeyBRNMCCYXYSWBJZ-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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Related Compounds

1-benzyl-5-hydroxypyrimidine-2,4-dione
CID 130005673
1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
1-benzyl-2-methylpyridin-4-one
CID 154013206
1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79014884
1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
CID 43120905
5-acetyl-1-benzylpyrimidine-2,4-dione
CID 3334243
1-benzyl-2-iodopyrrole
CID 139840262
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 62533456
3-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 11746091
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
1-benzyl-5,5-dimethoxyimidazolidine-2,4-dione
CID 163217166

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-benzyl-4-sulfanylidenepyrimidin-2-one (CID 91621363) is 1-benzyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-benzyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-benzyl-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is BRNMCCYXYSWBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-11-12-10(15)6-7-13(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15).
What are the key properties of 1-benzyl-4-sulfanylidenepyrimidin-2-one?
1-benzyl-4-sulfanylidenepyrimidin-2-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 1-benzyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 91621363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).