2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide

C14H9BrF2N2OS — CID 114559285

IUPAC2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C14H9BrF2N2OS/c15-9-2-1-3-10(17)12(9)14(20)19-11-5-4-7(16)6-8(11)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyOTMLWHKGBKPSOR-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.61
Rot. Bonds3

About 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide

2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide (PubChem CID 114559285) has the molecular formula C14H9BrF2N2OS and a molecular weight of 371.21 g/mol. Its IUPAC name is 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide
PubChem CID114559285
Molecular FormulaC14H9BrF2N2OS
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide
SMILESNC(=S)c1cc(F)ccc1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C14H9BrF2N2OS/c15-9-2-1-3-10(17)12(9)14(20)19-11-5-4-7(16)6-8(11)13(18)21/h1-6H,(H2,18,21)(H,19,20)
InChIKeyOTMLWHKGBKPSOR-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.61
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

2-bromo-N-(2-carbamothioyl-4-fluorophenyl)benzamide
CID 82015339
N-(2-amino-4-fluorophenyl)-2-bromo-6-fluorobenzamide
CID 114558352
2-bromo-N-(4-carbamothioyl-2-fluorophenyl)-6-fluorobenzamide
CID 114559284
2-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-fluorobenzamide
CID 43580960
2-bromo-6-fluoro-N-(5-fluoro-2-methylphenyl)benzamide
CID 115678106
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-5-methylbenzamide
CID 82683771
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
N-(2-carbamothioyl-4-fluorophenyl)-2-chlorobenzamide
CID 82016442
5-bromo-N-(2-carbamothioyl-4-fluorophenyl)thiophene-2-carboxamide
CID 82015439
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2-bromo-N-(4-carbamoyl-2-methylphenyl)-6-fluorobenzamide
CID 115678377
N-(2-carbamothioyl-3-fluorophenyl)-5-fluoro-2-methylbenzamide
CID 63048603

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide?
The IUPAC name of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide (CID 114559285) is 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide is NC(=S)c1cc(F)ccc1NC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide?
The InChIKey is OTMLWHKGBKPSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2OS/c15-9-2-1-3-10(17)12(9)14(20)19-11-5-4-7(16)6-8(11)13(18)21/h1-6H,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide?
2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide has a molecular weight of 371.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-carbamothioyl-4-fluorophenyl)-6-fluorobenzamide is sourced from PubChem (CID 114559285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).