2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

C15H13BrN2O3S2 — CID 89089790

IUPAC2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C15H13BrN2O3S2/c1-23(20,21)11-8-6-10(7-9-11)17-15(22)18-14(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyNUQNCPXWEGTFCY-UHFFFAOYSA-N
MW413.32 g/mol
LogP2.98
Rot. Bonds3

About 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide

2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (PubChem CID 89089790) has the molecular formula C15H13BrN2O3S2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
PubChem CID89089790
Molecular FormulaC15H13BrN2O3S2
Molecular Weight413.32 g/mol
Exact Mass411.96
IUPAC Name2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
SMILESCS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C15H13BrN2O3S2/c1-23(20,21)11-8-6-10(7-9-11)17-15(22)18-14(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18,19,22)
InChIKeyNUQNCPXWEGTFCY-UHFFFAOYSA-N
XLogP2.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089793
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
3-bromo-4-methoxy-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089795
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide (CID 89089790) is 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is CS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
The InChIKey is NUQNCPXWEGTFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S2/c1-23(20,21)11-8-6-10(7-9-11)17-15(22)18-14(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18,19,22).
What are the key properties of 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide?
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide has a molecular weight of 413.32 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 89089790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).