2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one

C8H12N2OS2 — CID 137014941

IUPAC2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSc1nc(CSC)cc(=O)[nH]1
InChIInChI=1S/C8H12N2OS2/c1-3-13-8-9-6(5-12-2)4-7(11)10-8/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyUORRMGSXLLNDGH-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.74
Rot. Bonds4

About 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one

2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 137014941) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID137014941
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCSc1nc(CSC)cc(=O)[nH]1
InChIInChI=1S/C8H12N2OS2/c1-3-13-8-9-6(5-12-2)4-7(11)10-8/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyUORRMGSXLLNDGH-UHFFFAOYSA-N
XLogP1.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136686635
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
4-(ethylsulfanylmethyl)-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 136686624
4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 136686496
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686722
N-(4-acetamidophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686720
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 136686508
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135477233
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one (CID 137014941) is 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one is CCSc1nc(CSC)cc(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is UORRMGSXLLNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-3-13-8-9-6(5-12-2)4-7(11)10-8/h4H,3,5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one?
2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 216.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(methylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137014941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).