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

C11H12N2OS2 — CID 83951532

IUPAC6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1cccs1
InChIInChI=1S/C11H12N2OS2/c1-2-9-8(6-7-4-3-5-16-7)10(14)13-11(15)12-9/h3-5H,2,6H2,1H3,(H2,12,13,14,15)
InChIKeyUHBBFQMQLLCSPI-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.65
Rot. Bonds3

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

6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (PubChem CID 83951532) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
PubChem CID83951532
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1cccs1
InChIInChI=1S/C11H12N2OS2/c1-2-9-8(6-7-4-3-5-16-7)10(14)13-11(15)12-9/h3-5H,2,6H2,1H3,(H2,12,13,14,15)
InChIKeyUHBBFQMQLLCSPI-UHFFFAOYSA-N
XLogP2.65
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-sulfanylidene-6-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
CID 15866932
6-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953435
5-[(2-ethoxy-3-methoxyphenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83951738
6-ethyl-5-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953879
4-hydroxy-5-(thiophen-2-ylmethyl)-1,3-dihydroimidazol-2-one
CID 54078023
5-chloro-6-(thiophen-2-ylmethyl)-1H-pyrimidin-2-one
CID 70527841
3-(4-ethylanilino)-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136778682
5,7-dimethyl-3-(thiophen-2-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 11841206
6-propyl-5-[(4-pyrrolidin-1-ylphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 83953335
2-ethyl-4-(thiophen-2-ylmethyl)thiophene
CID 13356124
2-methyl-5-(thiophen-2-ylmethyl)thiophene
CID 15537513
carbonochloridic acid;2-ethylthiophene
CID 88766829

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one (CID 83951532) is 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1cccs1.
What is the InChIKey of 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
The InChIKey is UHBBFQMQLLCSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-9-8(6-7-4-3-5-16-7)10(14)13-11(15)12-9/h3-5H,2,6H2,1H3,(H2,12,13,14,15).
What are the key properties of 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one?
6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one has a molecular weight of 252.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 83951532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).