4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide

C13H9ClFNOS — CID 43658043

IUPAC4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2Cl)c(F)c1
InChIInChI=1S/C13H9ClFNOS/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)
InChIKeyBESMHLLJPUEHCF-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.91
Rot. Bonds3

About 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide

4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 43658043) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
PubChem CID43658043
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccccc2Cl)c(F)c1
InChIInChI=1S/C13H9ClFNOS/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)
InChIKeyBESMHLLJPUEHCF-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.91
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-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-[(2-chlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 43658000
2-(4-carbamothioyl-2-chlorophenoxy)benzamide
CID 63088987
4-(2-butan-2-ylphenoxy)-3-fluorobenzenecarbothioamide
CID 43658062
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
4-[(2,3-dichlorophenyl)methoxy]-3-fluorobenzenecarbothioamide
CID 107665851
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide (CID 43658043) is 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Oc2ccccc2Cl)c(F)c1.
What is the InChIKey of 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is BESMHLLJPUEHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/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 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide?
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 281.74 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43658043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).