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

C7H4BrClFNS — CID 135378665

IUPACN-bromo-N-(3-fluorophenyl)carbamothioyl chloride
SMILESFc1cccc(N(Br)C(=S)Cl)c1
InChIInChI=1S/C7H4BrClFNS/c8-11(7(9)12)6-3-1-2-5(10)4-6/h1-4H
InChIKeyDERCVEXZKHEMEC-UHFFFAOYSA-N
MW268.54 g/mol
LogP3.47
Rot. Bonds1

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

N-bromo-N-(3-fluorophenyl)carbamothioyl chloride (PubChem CID 135378665) has the molecular formula C7H4BrClFNS and a molecular weight of 268.54 g/mol. Its IUPAC name is N-bromo-N-(3-fluorophenyl)carbamothioyl chloride.

Molecular Properties

Compound NameN-bromo-N-(3-fluorophenyl)carbamothioyl chloride
PubChem CID135378665
Molecular FormulaC7H4BrClFNS
Molecular Weight268.54 g/mol
Exact Mass266.89
IUPAC NameN-bromo-N-(3-fluorophenyl)carbamothioyl chloride
SMILESFc1cccc(N(Br)C(=S)Cl)c1
InChIInChI=1S/C7H4BrClFNS/c8-11(7(9)12)6-3-1-2-5(10)4-6/h1-4H
InChIKeyDERCVEXZKHEMEC-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 62120793
2-N,2-N,3-N,3-N-tetrakis(3-fluorophenyl)naphthalene-2,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N-bromo-N-(3-fluorophenyl)carbamothioyl chloride?
The IUPAC name of N-bromo-N-(3-fluorophenyl)carbamothioyl chloride (CID 135378665) is N-bromo-N-(3-fluorophenyl)carbamothioyl chloride.
What is the SMILES notation for N-bromo-N-(3-fluorophenyl)carbamothioyl chloride?
The canonical SMILES for N-bromo-N-(3-fluorophenyl)carbamothioyl chloride is Fc1cccc(N(Br)C(=S)Cl)c1.
What is the InChIKey of N-bromo-N-(3-fluorophenyl)carbamothioyl chloride?
The InChIKey is DERCVEXZKHEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClFNS/c8-11(7(9)12)6-3-1-2-5(10)4-6/h1-4H.
What are the key properties of N-bromo-N-(3-fluorophenyl)carbamothioyl chloride?
N-bromo-N-(3-fluorophenyl)carbamothioyl chloride has a molecular weight of 268.54 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-(3-fluorophenyl)carbamothioyl chloride is sourced from PubChem (CID 135378665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).