4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C14H14N2O2S2 — CID 135929207

IUPAC4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCSc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-9-7-13(18)16-14(15-9)20-8-12(17)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyLFJWTRFKPYVRRK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.78
Rot. Bonds5

About 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135929207) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135929207
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCSc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O2S2/c1-9-7-13(18)16-14(15-9)20-8-12(17)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,16,18)
InChIKeyLFJWTRFKPYVRRK-UHFFFAOYSA-N
XLogP2.78
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135924675
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135929202
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
2-chloro-4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 135566938
4-hydroxy-2-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 680763
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135441412
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135929207) is 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CSc1ccc(C(=O)CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LFJWTRFKPYVRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-9-7-13(18)16-14(15-9)20-8-12(17)10-3-5-11(19-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,16,18).
What are the key properties of 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 306.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135929207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).