4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

C13H13BrN2O2S — CID 107799160

IUPAC4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1C(=O)N(c2cc(Br)ccc2C(N)=S)C(=O)C1C
InChIInChI=1S/C13H13BrN2O2S/c1-6-7(2)13(18)16(12(6)17)10-5-8(14)3-4-9(10)11(15)19/h3-7H,1-2H3,(H2,15,19)
InChIKeyAXGYQRNNJAYKFU-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.23
Rot. Bonds2

About 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide

4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 107799160) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
PubChem CID107799160
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1C(=O)N(c2cc(Br)ccc2C(N)=S)C(=O)C1C
InChIInChI=1S/C13H13BrN2O2S/c1-6-7(2)13(18)16(12(6)17)10-5-8(14)3-4-9(10)11(15)19/h3-7H,1-2H3,(H2,15,19)
InChIKeyAXGYQRNNJAYKFU-UHFFFAOYSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.23
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-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 114903189
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
4-bromo-2-(3-tert-butylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903502
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
5-bromo-2-(3,5-dioxomorpholin-4-yl)benzenecarbothioamide
CID 82704423
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
CID 114903604
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide (CID 107799160) is 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is CC1C(=O)N(c2cc(Br)ccc2C(N)=S)C(=O)C1C.
What is the InChIKey of 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is AXGYQRNNJAYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-6-7(2)13(18)16(12(6)17)10-5-8(14)3-4-9(10)11(15)19/h3-7H,1-2H3,(H2,15,19).
What are the key properties of 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide?
4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 341.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107799160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).