5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

C13H12ClFN2OS — CID 83952902

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-2-11-8(12(18)17-13(19)16-11)6-7-9(14)4-3-5-10(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyWUOFIEDSACYCCH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.38
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83952902) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83952902
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN2OS/c1-2-11-8(12(18)17-13(19)16-11)6-7-9(14)4-3-5-10(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyWUOFIEDSACYCCH-UHFFFAOYSA-N
XLogP3.38
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83952905
5-[(2,3-dichlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 83954837
6-ethyl-2-sulfanylidene-5-(thiophen-2-ylmethyl)-1H-pyrimidin-4-one
CID 83951532
6-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 24749495
5-[(2,6-dichlorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163617363
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
2-[(2-chloro-6-fluorophenyl)methyl]-5-ethylthiophene
CID 178141590
4-[(2-chloro-6-fluorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949029
CID 167462330
CID 167462330
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952082

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 83952902) is 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is WUOFIEDSACYCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-2-11-8(12(18)17-13(19)16-11)6-7-9(14)4-3-5-10(7)15/h3-5H,2,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 298.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83952902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).