3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide

C13H9F2NOS — CID 43658041

IUPAC3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2F)c(F)c1
InChIInChI=1S/C13H9F2NOS/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7H,(H2,16,18)
InChIKeyITUVTHUTIWEHCZ-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.39
Rot. Bonds3

About 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide

3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide (PubChem CID 43658041) has the molecular formula C13H9F2NOS and a molecular weight of 265.28 g/mol. Its IUPAC name is 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
PubChem CID43658041
Molecular FormulaC13H9F2NOS
Molecular Weight265.28 g/mol
Exact Mass265.04
IUPAC Name3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2F)c(F)c1
InChIInChI=1S/C13H9F2NOS/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7H,(H2,16,18)
InChIKeyITUVTHUTIWEHCZ-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.39
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

4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 62142563
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
1,2-bis[2-[2-(2-fluorophenoxy)phenoxy]phenoxy]benzene
CID 22338502

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide (CID 43658041) is 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccccc2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide?
The InChIKey is ITUVTHUTIWEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NOS/c14-9-3-1-2-4-11(9)17-12-6-5-8(13(16)18)7-10(12)15/h1-7H,(H2,16,18).
What are the key properties of 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide?
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide has a molecular weight of 265.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 43658041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).