6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione

C25H20BrNOS — CID 131864257

IUPAC6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione
SMILESCc1ccc(Oc2c(-c3ccccc3)cc(=S)n(C)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNOS/c1-17-8-14-21(15-9-17)28-25-22(18-6-4-3-5-7-18)16-23(29)27(2)24(25)19-10-12-20(26)13-11-19/h3-16H,1-2H3
InChIKeyHMKODFGPEWBSOM-UHFFFAOYSA-N
MW462.41 g/mol
LogP7.95
Rot. Bonds4

About 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione

6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione (PubChem CID 131864257) has the molecular formula C25H20BrNOS and a molecular weight of 462.41 g/mol. Its IUPAC name is 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione.

Molecular Properties

Compound Name6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione
PubChem CID131864257
Molecular FormulaC25H20BrNOS
Molecular Weight462.41 g/mol
Exact Mass461.04
IUPAC Name6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione
SMILESCc1ccc(Oc2c(-c3ccccc3)cc(=S)n(C)c2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H20BrNOS/c1-17-8-14-21(15-9-17)28-25-22(18-6-4-3-5-7-18)16-23(29)27(2)24(25)19-10-12-20(26)13-11-19/h3-16H,1-2H3
InChIKeyHMKODFGPEWBSOM-UHFFFAOYSA-N
XLogP7.95
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 57.95
H-Bond Donors ≤ 50
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 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione?
The IUPAC name of 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione (CID 131864257) is 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione.
What is the SMILES notation for 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione?
The canonical SMILES for 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione is Cc1ccc(Oc2c(-c3ccccc3)cc(=S)n(C)c2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione?
The InChIKey is HMKODFGPEWBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNOS/c1-17-8-14-21(15-9-17)28-25-22(18-6-4-3-5-7-18)16-23(29)27(2)24(25)19-10-12-20(26)13-11-19/h3-16H,1-2H3.
What are the key properties of 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione?
6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione has a molecular weight of 462.41 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-1-methyl-5-(4-methylphenoxy)-4-phenylpyridine-2-thione is sourced from PubChem (CID 131864257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).