4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione

C16H12BrNO2S — CID 4256640

IUPAC4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione
SMILESO=C1CSC(c2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2S/c17-12-6-8-13(9-7-12)18-14(19)10-21-15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyORZRXERNZPGWRS-UHFFFAOYSA-N
MW362.25 g/mol
LogP3.80
Rot. Bonds2

About 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione

4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione (PubChem CID 4256640) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione
PubChem CID4256640
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione
SMILESO=C1CSC(c2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2S/c17-12-6-8-13(9-7-12)18-14(19)10-21-15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2
InChIKeyORZRXERNZPGWRS-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
CID 35549142
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
3-(4-bromoanilino)-2-phenyl-1,3-thiazolidin-4-one
CID 3057291
(2S)-3-[4-[(2S)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]phenyl]-2-phenyl-1,3-thiazolidin-4-one
CID 1041463
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
(2S)-2-(4-bromophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 690197
N'-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2-diphenylacetohydrazide
CID 1120045
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
1-methyl-5-phenyl-5H-4,1-benzothiazepin-2-one
CID 71349191
1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 139259651
(4S)-1-(4-bromophenyl)-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7631940
1-(4-bromophenyl)-3-(tert-butylamino)pyrrolidine-2,5-dione
CID 2856358

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione?
The IUPAC name of 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione (CID 4256640) is 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione is O=C1CSC(c2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione?
The InChIKey is ORZRXERNZPGWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-12-6-8-13(9-7-12)18-14(19)10-21-15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2.
What are the key properties of 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione?
4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione has a molecular weight of 362.25 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione is sourced from PubChem (CID 4256640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).