2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide

C17H16BrN3O2S — CID 17231502

IUPAC2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrN3O2S/c1-21(2)16(23)11-7-9-12(10-8-11)19-17(24)20-15(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyBEJNFEYUGLSFHJ-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.28
Rot. Bonds3

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

2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17231502) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17231502
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H16BrN3O2S/c1-21(2)16(23)11-7-9-12(10-8-11)19-17(24)20-15(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H2,19,20,22,24)
InChIKeyBEJNFEYUGLSFHJ-UHFFFAOYSA-N
XLogP3.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17231564
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17231502) is 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide is CN(C)C(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BEJNFEYUGLSFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-21(2)16(23)11-7-9-12(10-8-11)19-17(24)20-15(22)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H2,19,20,22,24).
What are the key properties of 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 406.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17231502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).