3-bromo-4-fluorobenzenecarbothioamide

C7H5BrFNS — CID 79023809

IUPAC3-bromo-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H5BrFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
InChIKeyLWVZVFOAULOGHD-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.22
Rot. Bonds1

About 3-bromo-4-fluorobenzenecarbothioamide

3-bromo-4-fluorobenzenecarbothioamide (PubChem CID 79023809) has the molecular formula C7H5BrFNS and a molecular weight of 234.09 g/mol. Its IUPAC name is 3-bromo-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-fluorobenzenecarbothioamide
PubChem CID79023809
Molecular FormulaC7H5BrFNS
Molecular Weight234.09 g/mol
Exact Mass232.93
IUPAC Name3-bromo-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(Br)c1
InChIInChI=1S/C7H5BrFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
InChIKeyLWVZVFOAULOGHD-UHFFFAOYSA-N
XLogP2.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-4-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
3-bromo-4-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 82804025
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 104779033
3-bromo-4-(5-bromo-4-fluoro-2-methylanilino)benzenecarbothioamide
CID 107592466
6-(3-bromo-4-fluorophenoxy)pyridine-3-carbothioamide
CID 83231746
3-bromo-4-(3-chloro-4-fluoroanilino)benzenecarbothioamide
CID 82805086
3-bromo-4-fluorobenzoyl bromide
CID 3018761
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
N-(2-amino-2-sulfanylideneethyl)-3-bromo-4-fluoro-N-methylbenzamide
CID 107951195
3-bromo-4-(3,5-difluoroanilino)benzenecarbothioamide
CID 82804614
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-bromo-4-fluorobenzenecarbothioamide (CID 79023809) is 3-bromo-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-bromo-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluorobenzenecarbothioamide?
The InChIKey is LWVZVFOAULOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNS/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11).
What are the key properties of 3-bromo-4-fluorobenzenecarbothioamide?
3-bromo-4-fluorobenzenecarbothioamide has a molecular weight of 234.09 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 79023809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).