4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione

C11H10BrNO2S — CID 112683688

IUPAC4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
SMILESCc1cc(N2C(=O)CSCC2=O)ccc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7-4-8(2-3-9(7)12)13-10(14)5-16-6-11(13)15/h2-4H,5-6H2,1H3
InChIKeyUQSZQIVAPMCFAF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.36
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione

4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione (PubChem CID 112683688) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
PubChem CID112683688
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
SMILESCc1cc(N2C(=O)CSCC2=O)ccc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7-4-8(2-3-9(7)12)13-10(14)5-16-6-11(13)15/h2-4H,5-6H2,1H3
InChIKeyUQSZQIVAPMCFAF-UHFFFAOYSA-N
XLogP2.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-bromo-3-methylphenyl)-4,10-diazabicyclo[5.2.1]decane-3,5-dione
CID 71017128
1-(4-bromo-3-methylphenyl)-3-methylpyrrolidine-2,5-dione
CID 55139506
1-(4-bromo-3-methylphenyl)-3,4-dichloropyrrole-2,5-dione
CID 2781117
2-(4-bromo-3-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 3016137
5-(3,5-dioxothiomorpholin-4-yl)-2,3-dimethylbenzoic acid
CID 113427862
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
7-(4-bromo-3-methylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598960
4-(4-bromo-3-methylphenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023514
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
3-(4-bromo-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2826305

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione?
The IUPAC name of 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione (CID 112683688) is 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione is Cc1cc(N2C(=O)CSCC2=O)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione?
The InChIKey is UQSZQIVAPMCFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-7-4-8(2-3-9(7)12)13-10(14)5-16-6-11(13)15/h2-4H,5-6H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione?
4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione has a molecular weight of 300.18 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione is sourced from PubChem (CID 112683688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).