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

C15H12N2OS — CID 3001446

IUPAC6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2ccc3ccccc3c2)[nH]c(=S)[nH]1
InChIInChI=1S/C15H12N2OS/c18-14-9-13(16-15(19)17-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeyRTABYIHINFKBLO-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.18
Rot. Bonds2

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

6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3001446) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3001446
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(Cc2ccc3ccccc3c2)[nH]c(=S)[nH]1
InChIInChI=1S/C15H12N2OS/c18-14-9-13(16-15(19)17-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeyRTABYIHINFKBLO-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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Related Compounds

Benzylthiouracil
CID 685814
5-(2-Naphthylmethylene)-2-thioxo-4-imidazolidinone
CID 677488
6-(3-methylbenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
CID 3001590
4-Hydroxy-2-mercapto-5-methyl-6-(3-methylbenzyl)pyrimidine
CID 3001592
5-(1-Naphthylmethylene)-2-thioxo-4-imidazolidinone
CID 760732
5-methyl-6-(1-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001449
5-methyl-6-(2-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001450
6-(1-naphthylmethyl)-2-thioxo-1H-pyrimidin-4-one
CID 3001445
6-Methyl-5-(naphthalen-1-ylmethyl)-2-sulfanylpyrimidin-4-ol
CID 884672
5-(2-Naphthylmethylene)-2-thioxo-1,3-diazolidin-4-one
CID 2246682
(5Z)-5-(1-naphthalen-2-ylethylidene)-2-sulfanylideneimidazolidin-4-one
CID 56949627
5-Ethyl-6-(1-naphthylmethyl)-2-thiouracil
CID 1276176

Frequently Asked Questions

What is the IUPAC name of 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3001446) is 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(Cc2ccc3ccccc3c2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RTABYIHINFKBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14-9-13(16-15(19)17-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,9H,8H2,(H2,16,17,18,19).
What are the key properties of 6-(naphthalen-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(naphthalen-2-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-2-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3001446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).