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

C16H14N2OS — CID 3001449

IUPAC5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H14N2OS/c1-10-14(17-16(20)18-15(10)19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3,(H2,17,18,19,20)
InChIKeyDSQYCFQHWYSLTN-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.48
Rot. Bonds2

About 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001449) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001449
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C16H14N2OS/c1-10-14(17-16(20)18-15(10)19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3,(H2,17,18,19,20)
InChIKeyDSQYCFQHWYSLTN-UHFFFAOYSA-N
XLogP3.48
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(Naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 694858
6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001590
6-Benzyl-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001591
4-Hydroxy-2-mercapto-5-methyl-6-(3-methylbenzyl)pyrimidine
CID 3001592
6-methyl-5-(naphthalen-1-ylmethyl)-1H-pyrimidine-2,4-dione
CID 762168
N-isopropyl-N'-[3-(1-naphthyl)acryloyl]thiourea
CID 1791561
5-Ethyl-1-(methoxymethyl)-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 509573
5-[(E)-3-naphthalen-1-ylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145959819
1-(Methoxymethyl)-5-methyl-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 509572
5-methyl-6-(2-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001450
6-(1-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001445
5-Ethyl-1-(methylsulfanylmethyl)-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 469197

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001449) is 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DSQYCFQHWYSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-14(17-16(20)18-15(10)19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 282.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).