6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one

C12H11ClN2OS — CID 16822735

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
SMILESCc1cnc(=O)[nH]c1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCQOCBWVBSJIYBR-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.02
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one

6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one (PubChem CID 16822735) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
PubChem CID16822735
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one
SMILESCc1cnc(=O)[nH]c1SCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyCQOCBWVBSJIYBR-UHFFFAOYSA-N
XLogP3.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-((3-methylbenzyl)thio)pyrimidin-2(1H)-one
CID 16822713
4-((2-fluorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822714
4-((2,4-dichlorobenzyl)thio)pyrimidin-2(1H)-one
CID 239465
5-Methyl-4-{[(4-methylphenyl)methyl]sulfanyl}-1,2-dihydropyrimidin-2-one
CID 16822716
5-methyl-4-((2-methylbenzyl)thio)pyrimidin-2(1H)-one
CID 16822728
4-(4-Chlorobenzylthio)-6-methylpyrimidin-2(1H)-one
CID 7184011
Nsc211371
CID 309193
6-(4-Chlorophenyl)-1,3,5-thiadiazine-2,4-dione
CID 514163
4-((2-chloro-6-fluorobenzyl)thio)-5-methylpyrimidin-2(1H)-one
CID 16822736
6-[(2-Chlorobenzyl)sulfanyl]pyrimidin-2(1h)-one
CID 239464
4-[(2-chlorophenyl)methylsulfanyl]-5H-pyrimidin-2-one
CID 168654846
4-((2-chloro-6-fluorobenzyl)thio)pyrimidin-2(1H)-one
CID 30595517

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one (CID 16822735) is 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one is Cc1cnc(=O)[nH]c1SCc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
The InChIKey is CQOCBWVBSJIYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-8-6-14-12(16)15-11(8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one?
6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one has a molecular weight of 266.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-2-one is sourced from PubChem (CID 16822735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).