1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one

C10H6ClFN2OS — CID 62402750

IUPAC1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc(Cl)cc2F)c(=S)[nH]1
InChIInChI=1S/C10H6ClFN2OS/c11-6-1-2-8(7(12)5-6)14-4-3-9(15)13-10(14)16/h1-5H,(H,13,15,16)
InChIKeyKDOZZBPOWYAGIB-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.69
Rot. Bonds1

About 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one

1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 62402750) has the molecular formula C10H6ClFN2OS and a molecular weight of 256.69 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID62402750
Molecular FormulaC10H6ClFN2OS
Molecular Weight256.69 g/mol
Exact Mass255.99
IUPAC Name1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(-c2ccc(Cl)cc2F)c(=S)[nH]1
InChIInChI=1S/C10H6ClFN2OS/c11-6-1-2-8(7(12)5-6)14-4-3-9(15)13-10(14)16/h1-5H,(H,13,15,16)
InChIKeyKDOZZBPOWYAGIB-UHFFFAOYSA-N
XLogP2.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one (CID 62402750) is 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one is O=c1ccn(-c2ccc(Cl)cc2F)c(=S)[nH]1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KDOZZBPOWYAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2OS/c11-6-1-2-8(7(12)5-6)14-4-3-9(15)13-10(14)16/h1-5H,(H,13,15,16).
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one?
1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 256.69 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 62402750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).