2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one

C12H10FIN2OS — CID 163766249

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one
SMILESC=Ic1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H10FIN2OS/c1-14-10-6-15-12(16-11(10)17)18-7-8-2-4-9(13)5-3-8/h2-6H,1,7H2,(H,15,16,17)
InChIKeyMCNJDGWRLPDNCT-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.77
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one

2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one (PubChem CID 163766249) has the molecular formula C12H10FIN2OS and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one
PubChem CID163766249
Molecular FormulaC12H10FIN2OS
Molecular Weight376.19 g/mol
Exact Mass375.95
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one
SMILESC=Ic1cnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C12H10FIN2OS/c1-14-10-6-15-12(16-11(10)17)18-7-8-2-4-9(13)5-3-8/h2-6H,1,7H2,(H,15,16,17)
InChIKeyMCNJDGWRLPDNCT-UHFFFAOYSA-N
XLogP2.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one (CID 163766249) is 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one is C=Ic1cnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one?
The InChIKey is MCNJDGWRLPDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIN2OS/c1-14-10-6-15-12(16-11(10)17)18-7-8-2-4-9(13)5-3-8/h2-6H,1,7H2,(H,15,16,17).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one has a molecular weight of 376.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-(methylidene-λ3-iodanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 163766249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).