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

C17H16N2OS — CID 1276176

IUPAC5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21)
InChIKeySPBDYCMUSARRBT-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.74
Rot. Bonds3

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

5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 1276176) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID1276176
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21)
InChIKeySPBDYCMUSARRBT-UHFFFAOYSA-N
XLogP3.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.74
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

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
N,N-diallyl-N'-(1-naphthylacetyl)thiourea
CID 1791983
5-Ethyl-1-(methoxymethyl)-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 509573
(9E)-9-benzylidene-5-phenyl-2-sulfanylidene-1,5,6,7,8,10-hexahydropyrimido[4,5-b]quinolin-4-one
CID 44123750
1-(Ethoxymethyl)-5-ethyl-6-(1-naphthylmethyl)uracil
CID 469196
1-(Methoxymethyl)-5-methyl-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 509572
1-(Methoxymethyl)-6-(1-naphthylmethyl)-5-propyl-pyrimidine-2,4-dione
CID 509574
5-Isopropyl-1-(methoxymethyl)-6-(1-naphthylmethyl)pyrimidine-2,4-dione
CID 509575

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 1276176) is 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CCc1c(Cc2cccc3ccccc23)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SPBDYCMUSARRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-13-15(18-17(21)19-16(13)20)10-12-8-5-7-11-6-3-4-9-14(11)12/h3-9H,2,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 296.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 1276176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).