4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

C14H13FN2OS — CID 7185384

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(F)c2)c2c([nH]1)CCC2
InChIInChI=1S/C14H13FN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18)
InChIKeyUJLOABVPJMALLF-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.69
Rot. Bonds3

About 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one

4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (PubChem CID 7185384) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
PubChem CID7185384
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2cccc(F)c2)c2c([nH]1)CCC2
InChIInChI=1S/C14H13FN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18)
InChIKeyUJLOABVPJMALLF-UHFFFAOYSA-N
XLogP2.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((4-fluorobenzyl)thio)-6-methylpyrimidin-2(1H)-one
CID 7183873
4-Benzylsulfanyl-6-methyl-1H-pyrimidin-2-one
CID 743213
6-methyl-4-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-2-one
CID 7183876
4-[(2-fluorophenyl)methylsulfanyl]-6-methyl-1H-pyrimidin-2-one
CID 7183872
6-methyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
CID 7183989
6-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidin-2-one
CID 7183990
4-((4-(trifluoromethyl)benzyl)thio)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 7185397
4-((2-chloro-6-fluorobenzyl)thio)-5,6,7,8-tetrahydroquinazolin-2(1H)-one
CID 7185552
4-{[(4-Fluorophenyl)methyl]sulfanyl}-1-methyl-1H,2H,5H,6H,7H-cyclopenta[D]pyrimidin-2-one
CID 20897244
1-Cyclopentyl-4-{[(4-fluorophenyl)methyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[D]pyrimidin-2-one
CID 20897259
1-Cyclopentyl-4-{[(2-fluorophenyl)methyl]sulfanyl}-1H,2H,5H,6H,7H-cyclopenta[D]pyrimidin-2-one
CID 20897260
4-((3-fluorobenzyl)thio)-6-methylpyrimidin-2(1H)-one
CID 7183871

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one (CID 7185384) is 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2cccc(F)c2)c2c([nH]1)CCC2.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
The InChIKey is UJLOABVPJMALLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-10-4-1-3-9(7-10)8-19-13-11-5-2-6-12(11)16-14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one?
4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one has a molecular weight of 276.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7185384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).