4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide

C15H12ClF2NOS — CID 81286204

IUPAC4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
SMILESCCc1cc(Oc2c(F)cc(C(N)=S)cc2F)ccc1Cl
InChIInChI=1S/C15H12ClF2NOS/c1-2-8-5-10(3-4-11(8)16)20-14-12(17)6-9(15(19)21)7-13(14)18/h3-7H,2H2,1H3,(H2,19,21)
InChIKeyJOTOMKXFBZXMHC-UHFFFAOYSA-N
MW327.78 g/mol
LogP4.61
Rot. Bonds4

About 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide

4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide (PubChem CID 81286204) has the molecular formula C15H12ClF2NOS and a molecular weight of 327.78 g/mol. Its IUPAC name is 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
PubChem CID81286204
Molecular FormulaC15H12ClF2NOS
Molecular Weight327.78 g/mol
Exact Mass327.03
IUPAC Name4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
SMILESCCc1cc(Oc2c(F)cc(C(N)=S)cc2F)ccc1Cl
InChIInChI=1S/C15H12ClF2NOS/c1-2-8-5-10(3-4-11(8)16)20-14-12(17)6-9(15(19)21)7-13(14)18/h3-7H,2H2,1H3,(H2,19,21)
InChIKeyJOTOMKXFBZXMHC-UHFFFAOYSA-N
XLogP4.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 54.61
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-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-(4-chloro-3-fluorophenoxy)-3,5-difluorobenzenecarboximidamide
CID 82717295
4-bromo-2-(4-chloro-3-ethylphenoxy)-5-fluoroaniline
CID 116736483
(1R)-1-[2-(4-chloro-3-ethylphenoxy)-6-fluorophenyl]ethanamine
CID 63532581
1-[4-(4-chloro-3-ethylphenoxy)-3-fluorophenyl]ethanamine
CID 43247772
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide (CID 81286204) is 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide is CCc1cc(Oc2c(F)cc(C(N)=S)cc2F)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide?
The InChIKey is JOTOMKXFBZXMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NOS/c1-2-8-5-10(3-4-11(8)16)20-14-12(17)6-9(15(19)21)7-13(14)18/h3-7H,2H2,1H3,(H2,19,21).
What are the key properties of 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide?
4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide has a molecular weight of 327.78 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).