4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide

C13H8ClF2NOS — CID 116689080

IUPAC4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C13H8ClF2NOS/c14-8-2-1-3-11(12(8)16)18-10-5-4-7(13(17)19)6-9(10)15/h1-6H,(H2,17,19)
InChIKeySZMXETWFKRGYRQ-UHFFFAOYSA-N
MW299.73 g/mol
LogP4.04
Rot. Bonds3

About 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide

4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 116689080) has the molecular formula C13H8ClF2NOS and a molecular weight of 299.73 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
PubChem CID116689080
Molecular FormulaC13H8ClF2NOS
Molecular Weight299.73 g/mol
Exact Mass299.00
IUPAC Name4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C13H8ClF2NOS/c14-8-2-1-3-11(12(8)16)18-10-5-4-7(13(17)19)6-9(10)15/h1-6H,(H2,17,19)
InChIKeySZMXETWFKRGYRQ-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 54.04
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-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
(1R)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 104892667
(1S)-1-[4-(3-chloro-2-fluorophenoxy)-3-fluorophenyl]ethanol
CID 104892683
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide (CID 116689080) is 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Oc2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is SZMXETWFKRGYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NOS/c14-8-2-1-3-11(12(8)16)18-10-5-4-7(13(17)19)6-9(10)15/h1-6H,(H2,17,19).
What are the key properties of 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide?
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 299.73 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 116689080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).