5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide

C14H10BrF2NOS — CID 107879958

IUPAC5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2cc(Br)ccc2F)ccc1F
InChIInChI=1S/C14H10BrF2NOS/c15-9-2-4-12(17)13(6-9)19-7-8-1-3-11(16)10(5-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyGNWOXOFCCVVACW-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.94
Rot. Bonds4

About 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide

5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879958) has the molecular formula C14H10BrF2NOS and a molecular weight of 358.21 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879958
Molecular FormulaC14H10BrF2NOS
Molecular Weight358.21 g/mol
Exact Mass356.96
IUPAC Name5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(COc2cc(Br)ccc2F)ccc1F
InChIInChI=1S/C14H10BrF2NOS/c15-9-2-4-12(17)13(6-9)19-7-8-1-3-11(16)10(5-8)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyGNWOXOFCCVVACW-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.94
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-methoxybenzenecarbothioamide
CID 114672512
5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
3-[(5-bromo-2-fluorophenoxy)methyl]benzamide
CID 115918400
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879747
5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]benzenecarbothioamide
CID 83145817
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
4-[(5-bromo-2-fluorophenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136987900

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107879958) is 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(COc2cc(Br)ccc2F)ccc1F.
What is the InChIKey of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is GNWOXOFCCVVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NOS/c15-9-2-4-12(17)13(6-9)19-7-8-1-3-11(16)10(5-8)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 358.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).