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

C13H8ClF2NOS — CID 82717287

IUPAC4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C13H8ClF2NOS/c14-9-3-2-8(6-10(9)15)18-12-4-1-7(13(17)19)5-11(12)16/h1-6H,(H2,17,19)
InChIKeyBMSUBHRULHUMCL-UHFFFAOYSA-N
MW299.73 g/mol
LogP4.04
Rot. Bonds3

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

4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 82717287) has the molecular formula C13H8ClF2NOS and a molecular weight of 299.73 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
PubChem CID82717287
Molecular FormulaC13H8ClF2NOS
Molecular Weight299.73 g/mol
Exact Mass299.00
IUPAC Name4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(Cl)c(F)c2)c(F)c1
InChIInChI=1S/C13H8ClF2NOS/c14-9-3-2-8(6-10(9)15)18-12-4-1-7(13(17)19)5-11(12)16/h1-6H,(H2,17,19)
InChIKeyBMSUBHRULHUMCL-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

3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
4-[2-(4-chloro-3-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 82718053
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
[4-(4-chloro-3-fluorophenoxy)-3-fluorophenyl]methanol
CID 82716427
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
4-(4-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 107664887

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide (CID 82717287) is 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(Cl)c(F)c2)c(F)c1.
What is the InChIKey of 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is BMSUBHRULHUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NOS/c14-9-3-2-8(6-10(9)15)18-12-4-1-7(13(17)19)5-11(12)16/h1-6H,(H2,17,19).
What are the key properties of 4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide?
4-(4-chloro-3-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-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 82717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).