6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one

C19H16BrFN2OS — CID 22575935

IUPAC6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one
SMILESO=c1c(N2CCN(c3ccc(F)cc3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C19H16BrFN2OS/c20-13-1-6-18-16(11-13)19(24)17(12-25-18)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2
InChIKeyVYIUKABQRLNLFZ-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.49
Rot. Bonds2

About 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one

6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one (PubChem CID 22575935) has the molecular formula C19H16BrFN2OS and a molecular weight of 419.32 g/mol. Its IUPAC name is 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one
PubChem CID22575935
Molecular FormulaC19H16BrFN2OS
Molecular Weight419.32 g/mol
Exact Mass418.02
IUPAC Name6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one
SMILESO=c1c(N2CCN(c3ccc(F)cc3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C19H16BrFN2OS/c20-13-1-6-18-16(11-13)19(24)17(12-25-18)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2
InChIKeyVYIUKABQRLNLFZ-UHFFFAOYSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one?
The IUPAC name of 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one (CID 22575935) is 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one?
The canonical SMILES for 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one is O=c1c(N2CCN(c3ccc(F)cc3)CC2)csc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one?
The InChIKey is VYIUKABQRLNLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN2OS/c20-13-1-6-18-16(11-13)19(24)17(12-25-18)23-9-7-22(8-10-23)15-4-2-14(21)3-5-15/h1-6,11-12H,7-10H2.
What are the key properties of 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one?
6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one has a molecular weight of 419.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(4-fluorophenyl)piperazin-1-yl]thiochromen-4-one is sourced from PubChem (CID 22575935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).