3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide

C16H14Br2N2OS — CID 54784442

IUPAC3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H14Br2N2OS/c1-9-3-6-14(13(18)7-9)19-16(22)20-15(21)11-5-4-10(2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyNYNBBDKFOXBIQI-UHFFFAOYSA-N
MW442.18 g/mol
LogP4.96
Rot. Bonds2

About 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 54784442) has the molecular formula C16H14Br2N2OS and a molecular weight of 442.18 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID54784442
Molecular FormulaC16H14Br2N2OS
Molecular Weight442.18 g/mol
Exact Mass439.92
IUPAC Name3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c(Br)c1
InChIInChI=1S/C16H14Br2N2OS/c1-9-3-6-14(13(18)7-9)19-16(22)20-15(21)11-5-4-10(2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyNYNBBDKFOXBIQI-UHFFFAOYSA-N
XLogP4.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54784823
N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54784411
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide (CID 54784442) is 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(C)c(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is NYNBBDKFOXBIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2OS/c1-9-3-6-14(13(18)7-9)19-16(22)20-15(21)11-5-4-10(2)12(17)8-11/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide?
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 442.18 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 54784442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).