6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one

C19H17BrN2OS — CID 7482650

IUPAC6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one
SMILESO=c1c(N2CCN(c3ccccc3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C19H17BrN2OS/c20-14-6-7-18-16(12-14)19(23)17(13-24-18)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyVUUDOEYPYPVSEE-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.35
Rot. Bonds2

About 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one

6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one (PubChem CID 7482650) has the molecular formula C19H17BrN2OS and a molecular weight of 401.33 g/mol. Its IUPAC name is 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one
PubChem CID7482650
Molecular FormulaC19H17BrN2OS
Molecular Weight401.33 g/mol
Exact Mass400.02
IUPAC Name6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one
SMILESO=c1c(N2CCN(c3ccccc3)CC2)csc2ccc(Br)cc12
InChIInChI=1S/C19H17BrN2OS/c20-14-6-7-18-16(12-14)19(23)17(13-24-18)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2
InChIKeyVUUDOEYPYPVSEE-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-bromo-3-(4-phenylpiperazin-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-phenylpiperazin-1-yl)thiochromen-4-one?
The IUPAC name of 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one (CID 7482650) is 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one?
The canonical SMILES for 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one is O=c1c(N2CCN(c3ccccc3)CC2)csc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one?
The InChIKey is VUUDOEYPYPVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2OS/c20-14-6-7-18-16(12-14)19(23)17(13-24-18)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12-13H,8-11H2.
What are the key properties of 6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one?
6-bromo-3-(4-phenylpiperazin-1-yl)thiochromen-4-one has a molecular weight of 401.33 g/mol, XLogP of 4.35, 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-phenylpiperazin-1-yl)thiochromen-4-one is sourced from PubChem (CID 7482650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).