6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C15H12N2OS — CID 3001445

IUPAC6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccc3ccccc23)[nH]c(=S)[nH]1
InChIInChI=1S/C15H12N2OS/c18-14-9-12(16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeySUFAJIYQOMLSRX-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.18
Rot. Bonds2

About 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001445) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001445
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2cccc3ccccc23)[nH]c(=S)[nH]1
InChIInChI=1S/C15H12N2OS/c18-14-9-12(16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeySUFAJIYQOMLSRX-UHFFFAOYSA-N
XLogP3.18
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.18
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 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001445) is 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(Cc2cccc3ccccc23)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SUFAJIYQOMLSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14-9-12(16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19).
What are the key properties of 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).