1-benzyl-2-sulfanylidenepyrimidin-4-one

C11H10N2OS — CID 3003827

IUPAC1-benzyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(Cc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C11H10N2OS/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)
InChIKeyBAVDYQXONFAIAU-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.95
Rot. Bonds2

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

1-benzyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 3003827) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-benzyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-sulfanylidenepyrimidin-4-one
PubChem CID3003827
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name1-benzyl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(Cc2ccccc2)c(=S)[nH]1
InChIInChI=1S/C11H10N2OS/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15)
InChIKeyBAVDYQXONFAIAU-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

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CID 250746
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CID 95276
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CID 319814
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-benzyl-2-sulfanylidenepyrimidin-4-one (CID 3003827) is 1-benzyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-sulfanylidenepyrimidin-4-one is O=c1ccn(Cc2ccccc2)c(=S)[nH]1.
What is the InChIKey of 1-benzyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BAVDYQXONFAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c14-10-6-7-13(11(15)12-10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,14,15).
What are the key properties of 1-benzyl-2-sulfanylidenepyrimidin-4-one?
1-benzyl-2-sulfanylidenepyrimidin-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 1-benzyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3003827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).