3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide

C14H10BrF2NOS — CID 107116051

IUPAC3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(Br)cc2F)c1F
InChIInChI=1S/C14H10BrF2NOS/c15-9-4-5-12(11(16)6-9)19-7-8-2-1-3-10(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyDBFKNPBBFMTPBO-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.94
Rot. Bonds4

About 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide

3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116051) has the molecular formula C14H10BrF2NOS and a molecular weight of 358.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107116051
Molecular FormulaC14H10BrF2NOS
Molecular Weight358.21 g/mol
Exact Mass356.96
IUPAC Name3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(Br)cc2F)c1F
InChIInChI=1S/C14H10BrF2NOS/c15-9-4-5-12(11(16)6-9)19-7-8-2-1-3-10(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20)
InChIKeyDBFKNPBBFMTPBO-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-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanamine
CID 43531303
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
2-[(4-bromo-2-fluorophenyl)methoxy]benzamide
CID 7640045
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
[5-bromo-2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methanol
CID 89437129
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
4-[(4-bromo-2-fluorophenyl)methoxy]-3-fluoroaniline
CID 43381966

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107116051) is 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cccc(COc2ccc(Br)cc2F)c1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is DBFKNPBBFMTPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NOS/c15-9-4-5-12(11(16)6-9)19-7-8-2-1-3-10(13(8)17)14(18)20/h1-6H,7H2,(H2,18,20).
What are the key properties of 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide?
3-[(4-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 3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).