5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

C14H10N2OS — CID 18996572

IUPAC5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1-c1ccc2ccccc2c1
InChIInChI=1S/C14H10N2OS/c17-13-12(8-15-14(18)16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,15,16,17,18)
InChIKeyBPSZCCDWRANEDY-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.25
Rot. Bonds1

About 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one

5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 18996572) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID18996572
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1-c1ccc2ccccc2c1
InChIInChI=1S/C14H10N2OS/c17-13-12(8-15-14(18)16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,15,16,17,18)
InChIKeyBPSZCCDWRANEDY-UHFFFAOYSA-N
XLogP3.25
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.25
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-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one (CID 18996572) is 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1-c1ccc2ccccc2c1.
What is the InChIKey of 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BPSZCCDWRANEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-13-12(8-15-14(18)16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H2,15,16,17,18).
What are the key properties of 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one?
5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 254.31 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 18996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).