5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide

C14H11BrFNOS — CID 107879742

IUPAC5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C14H11BrFNOS/c15-10-2-4-11(5-3-10)18-8-9-1-6-13(16)12(7-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyIKZSSQWKXRAMHG-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.80
Rot. Bonds4

About 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide

5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879742) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879742
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2ccc(Br)cc2)ccc1F
InChIInChI=1S/C14H11BrFNOS/c15-10-2-4-11(5-3-10)18-8-9-1-6-13(16)12(7-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyIKZSSQWKXRAMHG-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.80
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

5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
CID 107879930
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
2-amino-4-[(4-bromophenoxy)methyl]phenol
CID 117221968
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
4-[(3-bromo-2,6-difluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 106264054

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107879742) is 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(COc2ccc(Br)cc2)ccc1F.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is IKZSSQWKXRAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c15-10-2-4-11(5-3-10)18-8-9-1-6-13(16)12(7-9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide?
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 340.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).