3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide

C12H11BrN2O2S — CID 55102527

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
SMILESCC(CN1C(=O)c2ccc(Br)cc2C1=O)C(N)=S
InChIInChI=1S/C12H11BrN2O2S/c1-6(10(14)18)5-15-11(16)8-3-2-7(13)4-9(8)12(15)17/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyKRNSQSHPGOECMK-UHFFFAOYSA-N
MW327.20 g/mol
LogP1.97
Rot. Bonds3

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide (PubChem CID 55102527) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
PubChem CID55102527
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
SMILESCC(CN1C(=O)c2ccc(Br)cc2C1=O)C(N)=S
InChIInChI=1S/C12H11BrN2O2S/c1-6(10(14)18)5-15-11(16)8-3-2-7(13)4-9(8)12(15)17/h2-4,6H,5H2,1H3,(H2,14,18)
InChIKeyKRNSQSHPGOECMK-UHFFFAOYSA-N
XLogP1.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
CID 106674831
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
CID 106674953
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide (CID 55102527) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide is CC(CN1C(=O)c2ccc(Br)cc2C1=O)C(N)=S.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide?
The InChIKey is KRNSQSHPGOECMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-6(10(14)18)5-15-11(16)8-3-2-7(13)4-9(8)12(15)17/h2-4,6H,5H2,1H3,(H2,14,18).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide has a molecular weight of 327.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide is sourced from PubChem (CID 55102527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).