2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

C14H8BrCl3N2OS — CID 2278796

IUPAC2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C14H8BrCl3N2OS/c15-8-4-2-1-3-7(8)13(21)20-14(22)19-12-6-10(17)9(16)5-11(12)18/h1-6H,(H2,19,20,21,22)
InChIKeyLCVSYMOLJSBKAS-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.54
Rot. Bonds2

About 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (PubChem CID 2278796) has the molecular formula C14H8BrCl3N2OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
PubChem CID2278796
Molecular FormulaC14H8BrCl3N2OS
Molecular Weight438.56 g/mol
Exact Mass435.86
IUPAC Name2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C14H8BrCl3N2OS/c15-8-4-2-1-3-7(8)13(21)20-14(22)19-12-6-10(17)9(16)5-11(12)18/h1-6H,(H2,19,20,21,22)
InChIKeyLCVSYMOLJSBKAS-UHFFFAOYSA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-(2-methoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17355950
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
2-bromo-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 1335961
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide (CID 2278796) is 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
The InChIKey is LCVSYMOLJSBKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl3N2OS/c15-8-4-2-1-3-7(8)13(21)20-14(22)19-12-6-10(17)9(16)5-11(12)18/h1-6H,(H2,19,20,21,22).
What are the key properties of 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide?
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide has a molecular weight of 438.56 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2278796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).