3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide

C13H6Cl3F2NOS — CID 81285767

IUPAC3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl3F2NOS/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4H,(H2,19,21)
InChIKeyLKDVRIATJBSLGR-UHFFFAOYSA-N
MW368.62 g/mol
LogP5.35
Rot. Bonds3

About 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide

3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide (PubChem CID 81285767) has the molecular formula C13H6Cl3F2NOS and a molecular weight of 368.62 g/mol. Its IUPAC name is 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
PubChem CID81285767
Molecular FormulaC13H6Cl3F2NOS
Molecular Weight368.62 g/mol
Exact Mass366.92
IUPAC Name3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1
InChIInChI=1S/C13H6Cl3F2NOS/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4H,(H2,19,21)
InChIKeyLKDVRIATJBSLGR-UHFFFAOYSA-N
XLogP5.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81286204
4-(2,5-dichlorophenoxy)-3,5-difluorobenzenecarboximidamide
CID 81293557
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 81285627
4-fluoro-3-[(2,4,5-trichlorophenoxy)methyl]benzenecarbothioamide
CID 28552040
4-(2,4-dichlorophenoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286790
5-chloro-2-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519450
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide (CID 81285767) is 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide is NC(=S)c1cc(F)c(Oc2cc(Cl)c(Cl)cc2Cl)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
The InChIKey is LKDVRIATJBSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F2NOS/c14-6-3-8(16)11(4-7(6)15)20-12-9(17)1-5(13(19)21)2-10(12)18/h1-4H,(H2,19,21).
What are the key properties of 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide?
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide has a molecular weight of 368.62 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 81285767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).