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

C12H10ClFN2OS — CID 2729982

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN2OS/c1-6-7(11(17)16-12(18)15-6)5-8-9(13)3-2-4-10(8)14/h2-4H,5H2,1H3,(H2,15,16,17,18)
InChIKeyDODSLSJOITXSBN-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.12
Rot. Bonds2

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

5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2729982) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2729982
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN2OS/c1-6-7(11(17)16-12(18)15-6)5-8-9(13)3-2-4-10(8)14/h2-4H,5H2,1H3,(H2,15,16,17,18)
InChIKeyDODSLSJOITXSBN-UHFFFAOYSA-N
XLogP3.12
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2729982) is 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DODSLSJOITXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c1-6-7(11(17)16-12(18)15-6)5-8-9(13)3-2-4-10(8)14/h2-4H,5H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 284.74 g/mol, XLogP of 3.12, 2 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-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2729982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).