2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H10BrF3N2OS — CID 1048167

IUPAC2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C15H10BrF3N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyDXDFMDJAPMWCOQ-UHFFFAOYSA-N
MW403.22 g/mol
LogP4.59
Rot. Bonds2

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

2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1048167) has the molecular formula C15H10BrF3N2OS and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID1048167
Molecular FormulaC15H10BrF3N2OS
Molecular Weight403.22 g/mol
Exact Mass401.96
IUPAC Name2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1Br
InChIInChI=1S/C15H10BrF3N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23)
InChIKeyDXDFMDJAPMWCOQ-UHFFFAOYSA-N
XLogP4.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 54.59
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

N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491
2-bromo-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2278796
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-bromo-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1016508
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1242400

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 1048167) is 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is DXDFMDJAPMWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2OS/c16-11-7-3-1-5-9(11)13(22)21-14(23)20-12-8-4-2-6-10(12)15(17,18)19/h1-8H,(H2,20,21,22,23).
What are the key properties of 2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 403.22 g/mol, XLogP of 4.59, 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-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1048167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).