2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide

C13H9ClFNOS — CID 79519511

IUPAC2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-8-3-1-4-9(7-8)17-11-6-2-5-10(15)12(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyIEVAKBMDBKPNIJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.91
Rot. Bonds3

About 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide

2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide (PubChem CID 79519511) has the molecular formula C13H9ClFNOS and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
PubChem CID79519511
Molecular FormulaC13H9ClFNOS
Molecular Weight281.74 g/mol
Exact Mass281.01
IUPAC Name2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1cccc(Cl)c1
InChIInChI=1S/C13H9ClFNOS/c14-8-3-1-4-9(7-8)17-11-6-2-5-10(15)12(11)13(16)18/h1-7H,(H2,16,18)
InChIKeyIEVAKBMDBKPNIJ-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

2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519334
2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
CID 79520433
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
1-[2-(3-chlorophenoxy)-6-fluorophenyl]ethanamine
CID 43189220
(1R)-1-[2-(3-chlorophenoxy)-6-fluorophenyl]ethanol
CID 78941643
2-bromo-6-(3,5-dichlorophenoxy)benzenecarbothioamide
CID 114882916
2-(3-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
2-(3-chlorophenoxy)-4-fluoroaniline
CID 62378026
2-(4-chlorophenoxy)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519262
2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide
CID 79519677

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide (CID 79519511) is 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Oc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide?
The InChIKey is IEVAKBMDBKPNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNOS/c14-8-3-1-4-9(7-8)17-11-6-2-5-10(15)12(11)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide?
2-(3-chlorophenoxy)-6-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 2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).