2-ethyl-4-sulfanyl-1H-pyrimidin-6-one

C6H8N2OS — CID 114571682

IUPAC2-ethyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKeyPAFKYAADGPDHEW-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.62
Rot. Bonds1

About 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one

2-ethyl-4-sulfanyl-1H-pyrimidin-6-one (PubChem CID 114571682) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-sulfanyl-1H-pyrimidin-6-one
PubChem CID114571682
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name2-ethyl-4-sulfanyl-1H-pyrimidin-6-one
SMILESCCc1nc(S)cc(=O)[nH]1
InChIInChI=1S/C6H8N2OS/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10)
InChIKeyPAFKYAADGPDHEW-UHFFFAOYSA-N
XLogP0.62
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-amino-6-hydroxypyrimidine
CID 135431330
Pyrimidine, 2-butyl-4-hydroxy-6-mercapto-
CID 23423879
Pyrimidine, 2-butyl-4-hydroxy-6-methylthio-
CID 171384224
2-Ethyl-4,6-dihydroxypyrimidine
CID 520836
6-Mercapto-2-methyl-4(3H)-pyrimidinone
CID 45080344
6-Amino-2-ethylpyrimidin-4(1H)-one
CID 135900864
4,6-Dihydroxypyrimidin-2-ylthioacetic acid
CID 129763712
5-Fluoro-2-methyl-6-sulfanylpyrimidin-4(3H)-one
CID 53420059
5-amino-2-ethyl-4-sulfanyl-1H-pyrimidin-6-one
CID 20276723
2-Methyl-1,4-dihydropyrimidin-4-id-6-one;vanadium
CID 58630511
2-Methyl-6-(methylthio)-4(1H)-pyrimidinone
CID 133614478
4-methylsulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 133681990

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one (CID 114571682) is 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one is CCc1nc(S)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PAFKYAADGPDHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-2-4-7-5(9)3-6(10)8-4/h3H,2H2,1H3,(H2,7,8,9,10).
What are the key properties of 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one?
2-ethyl-4-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 156.21 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114571682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).