5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one

C12H12BrFN2OS — CID 86673186

IUPAC5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one
SMILESCN1CC(C)(c2cc(Br)ccc2F)NC(=S)C1=O
InChIInChI=1S/C12H12BrFN2OS/c1-12(6-16(2)11(17)10(18)15-12)8-5-7(13)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPETQGJVROHSCJA-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.19
Rot. Bonds1

About 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one

5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one (PubChem CID 86673186) has the molecular formula C12H12BrFN2OS and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one
PubChem CID86673186
Molecular FormulaC12H12BrFN2OS
Molecular Weight331.21 g/mol
Exact Mass329.98
IUPAC Name5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one
SMILESCN1CC(C)(c2cc(Br)ccc2F)NC(=S)C1=O
InChIInChI=1S/C12H12BrFN2OS/c1-12(6-16(2)11(17)10(18)15-12)8-5-7(13)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPETQGJVROHSCJA-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one (CID 86673186) is 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one is CN1CC(C)(c2cc(Br)ccc2F)NC(=S)C1=O.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one?
The InChIKey is PETQGJVROHSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2OS/c1-12(6-16(2)11(17)10(18)15-12)8-5-7(13)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one?
5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one has a molecular weight of 331.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-1,5-dimethyl-3-sulfanylidenepiperazin-2-one is sourced from PubChem (CID 86673186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).