2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide

C14H9BrF3NOS — CID 107098447

IUPAC2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H9BrF3NOS/c15-8-3-11(17)13(18)12(4-8)20-6-7-1-2-9(16)5-10(7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyHDXBOKXTFVZKDA-UHFFFAOYSA-N
MW376.20 g/mol
LogP4.08
Rot. Bonds4

About 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide

2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (PubChem CID 107098447) has the molecular formula C14H9BrF3NOS and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
PubChem CID107098447
Molecular FormulaC14H9BrF3NOS
Molecular Weight376.20 g/mol
Exact Mass374.95
IUPAC Name2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1COc1cc(Br)cc(F)c1F
InChIInChI=1S/C14H9BrF3NOS/c15-8-3-11(17)13(18)12(4-8)20-6-7-1-2-9(16)5-10(7)14(19)21/h1-5H,6H2,(H2,19,21)
InChIKeyHDXBOKXTFVZKDA-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-bromo-2,3-difluorophenoxy)methyl]-4-fluorophenyl]methanamine
CID 107097834
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
CID 107098426
5-bromo-1-[(4-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098658
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
2-[(2-bromophenyl)methoxymethyl]-5-fluorobenzenecarbothioamide
CID 82826599
3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116051
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
[2-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methanol
CID 107100165
5-bromo-1-[(2,5-dimethylphenyl)methoxy]-2,3-difluorobenzene
CID 107098576
5-bromo-1-[(3-chloro-2-fluorophenyl)methoxy]-2,3-difluorobenzene
CID 107098749

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide (CID 107098447) is 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is NC(=S)c1cc(F)ccc1COc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
The InChIKey is HDXBOKXTFVZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NOS/c15-8-3-11(17)13(18)12(4-8)20-6-7-1-2-9(16)5-10(7)14(19)21/h1-5H,6H2,(H2,19,21).
What are the key properties of 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide?
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide has a molecular weight of 376.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 107098447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).