4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide

C12H11BrN2O2S — CID 62667369

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H11BrN2O2S/c13-7-3-4-8-9(6-7)12(17)15(11(8)16)5-1-2-10(14)18/h3-4,6H,1-2,5H2,(H2,14,18)
InChIKeyNFXKQCMVKNCXSM-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.11
Rot. Bonds4

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide (PubChem CID 62667369) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
PubChem CID62667369
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
SMILESNC(=S)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H11BrN2O2S/c13-7-3-4-8-9(6-7)12(17)15(11(8)16)5-1-2-10(14)18/h3-4,6H,1-2,5H2,(H2,14,18)
InChIKeyNFXKQCMVKNCXSM-UHFFFAOYSA-N
XLogP2.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.11
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'}

Analyze 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide 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-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
CID 55102527
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl-ethylamino]acetic acid
CID 119206431

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide (CID 62667369) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide is NC(=S)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide?
The InChIKey is NFXKQCMVKNCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-7-3-4-8-9(6-7)12(17)15(11(8)16)5-1-2-10(14)18/h3-4,6H,1-2,5H2,(H2,14,18).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide has a molecular weight of 327.20 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide is sourced from PubChem (CID 62667369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).