2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide

C13H8BrClFNOS — CID 81332264

IUPAC2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H8BrClFNOS/c14-7-4-8(16)6-9(5-7)18-11-3-1-2-10(15)12(11)13(17)19/h1-6H,(H2,17,19)
InChIKeyUUTSDGFSJSPBFA-UHFFFAOYSA-N
MW360.64 g/mol
LogP4.67
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide

2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide (PubChem CID 81332264) has the molecular formula C13H8BrClFNOS and a molecular weight of 360.64 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
PubChem CID81332264
Molecular FormulaC13H8BrClFNOS
Molecular Weight360.64 g/mol
Exact Mass358.92
IUPAC Name2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H8BrClFNOS/c14-7-4-8(16)6-9(5-7)18-11-3-1-2-10(15)12(11)13(17)19/h1-6H,(H2,17,19)
InChIKeyUUTSDGFSJSPBFA-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(3,5-dimethoxyphenoxy)benzenecarbothioamide
CID 62497559
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzaldehyde
CID 81331815
2-(2-bromophenoxy)-6-chlorobenzenecarbothioamide
CID 55079385
4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
CID 81331605
2-(3-bromo-5-fluorophenoxy)benzamide
CID 81331712
2-amino-3-(3-bromo-5-fluorophenoxy)benzamide
CID 113333380
2-chloro-6-(4-methoxyphenoxy)benzenecarbothioamide
CID 62497049
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
4-(2-carbamothioyl-3-chlorophenoxy)benzamide
CID 62495878
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide (CID 81332264) is 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide is NC(=S)c1c(Cl)cccc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide?
The InChIKey is UUTSDGFSJSPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNOS/c14-7-4-8(16)6-9(5-7)18-11-3-1-2-10(15)12(11)13(17)19/h1-6H,(H2,17,19).
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide?
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide has a molecular weight of 360.64 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenoxy)-6-chlorobenzenecarbothioamide is sourced from PubChem (CID 81332264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).