N-(3-bromo-2-fluorophenyl)carbamothioyl chloride

C7H4BrClFNS — CID 135378596

IUPACN-(3-bromo-2-fluorophenyl)carbamothioyl chloride
SMILESFc1c(Br)cccc1NC(=S)Cl
InChIInChI=1S/C7H4BrClFNS/c8-4-2-1-3-5(6(4)10)11-7(9)12/h1-3H,(H,11,12)
InChIKeyFXRRIUQRXGZZJZ-UHFFFAOYSA-N
MW268.54 g/mol
LogP3.52
Rot. Bonds1

About N-(3-bromo-2-fluorophenyl)carbamothioyl chloride

N-(3-bromo-2-fluorophenyl)carbamothioyl chloride (PubChem CID 135378596) has the molecular formula C7H4BrClFNS and a molecular weight of 268.54 g/mol. Its IUPAC name is N-(3-bromo-2-fluorophenyl)carbamothioyl chloride.

Molecular Properties

Compound NameN-(3-bromo-2-fluorophenyl)carbamothioyl chloride
PubChem CID135378596
Molecular FormulaC7H4BrClFNS
Molecular Weight268.54 g/mol
Exact Mass266.89
IUPAC NameN-(3-bromo-2-fluorophenyl)carbamothioyl chloride
SMILESFc1c(Br)cccc1NC(=S)Cl
InChIInChI=1S/C7H4BrClFNS/c8-4-2-1-3-5(6(4)10)11-7(9)12/h1-3H,(H,11,12)
InChIKeyFXRRIUQRXGZZJZ-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-(2,3,5-trifluorophenyl)carbamothioyl chloride
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3-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)aniline
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3-bromo-2-fluoro-N-(3-fluoro-2-methylphenyl)benzamide
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tert-butyl (1R,3S,5R)-3-[(3-bromo-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-fluorophenyl)carbamothioyl chloride?
The IUPAC name of N-(3-bromo-2-fluorophenyl)carbamothioyl chloride (CID 135378596) is N-(3-bromo-2-fluorophenyl)carbamothioyl chloride.
What is the SMILES notation for N-(3-bromo-2-fluorophenyl)carbamothioyl chloride?
The canonical SMILES for N-(3-bromo-2-fluorophenyl)carbamothioyl chloride is Fc1c(Br)cccc1NC(=S)Cl.
What is the InChIKey of N-(3-bromo-2-fluorophenyl)carbamothioyl chloride?
The InChIKey is FXRRIUQRXGZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClFNS/c8-4-2-1-3-5(6(4)10)11-7(9)12/h1-3H,(H,11,12).
What are the key properties of N-(3-bromo-2-fluorophenyl)carbamothioyl chloride?
N-(3-bromo-2-fluorophenyl)carbamothioyl chloride has a molecular weight of 268.54 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-fluorophenyl)carbamothioyl chloride is sourced from PubChem (CID 135378596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).