1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one

C14H10N2OS — CID 21484612

IUPAC1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc3ccccc3c2)c(=S)[nH]1
InChIInChI=1S/C14H10N2OS/c17-13-7-8-16(14(18)15-13)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,15,17,18)
InChIKeyRQAZSUKKNBEJFO-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.05
Rot. Bonds1

About 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one

1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 21484612) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID21484612
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc3ccccc3c2)c(=S)[nH]1
InChIInChI=1S/C14H10N2OS/c17-13-7-8-16(14(18)15-13)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,15,17,18)
InChIKeyRQAZSUKKNBEJFO-UHFFFAOYSA-N
XLogP3.05
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.05
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 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one (CID 21484612) is 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one is O=c1ccn(-c2ccc3ccccc3c2)c(=S)[nH]1.
What is the InChIKey of 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RQAZSUKKNBEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c17-13-7-8-16(14(18)15-13)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,15,17,18).
What are the key properties of 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one?
1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 254.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 21484612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).