4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione

C14H15BrN2O3S — CID 66083792

IUPAC4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
SMILESCc1cc(SCC(=O)N2CC(=O)NC(=O)C2)c(C)cc1Br
InChIInChI=1S/C14H15BrN2O3S/c1-8-4-11(9(2)3-10(8)15)21-7-14(20)17-5-12(18)16-13(19)6-17/h3-4H,5-7H2,1-2H3,(H,16,18,19)
InChIKeyKRTAVERIPGODQI-UHFFFAOYSA-N
MW371.26 g/mol
LogP1.64
Rot. Bonds3

About 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione

4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione (PubChem CID 66083792) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
PubChem CID66083792
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
SMILESCc1cc(SCC(=O)N2CC(=O)NC(=O)C2)c(C)cc1Br
InChIInChI=1S/C14H15BrN2O3S/c1-8-4-11(9(2)3-10(8)15)21-7-14(20)17-5-12(18)16-13(19)6-17/h3-4H,5-7H2,1-2H3,(H,16,18,19)
InChIKeyKRTAVERIPGODQI-UHFFFAOYSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione (CID 66083792) is 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione is Cc1cc(SCC(=O)N2CC(=O)NC(=O)C2)c(C)cc1Br.
What is the InChIKey of 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione?
The InChIKey is KRTAVERIPGODQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-8-4-11(9(2)3-10(8)15)21-7-14(20)17-5-12(18)16-13(19)6-17/h3-4H,5-7H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione?
4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione has a molecular weight of 371.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione is sourced from PubChem (CID 66083792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).