4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide

C14H10ClF2NOS — CID 81285477

IUPAC4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Oc2c(F)cc(C(N)=S)cc2F)c(Cl)c1
InChIInChI=1S/C14H10ClF2NOS/c1-7-2-3-12(9(15)4-7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6H,1H3,(H2,18,20)
InChIKeyZIBKQACEXGNLSY-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.35
Rot. Bonds3

About 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide

4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide (PubChem CID 81285477) has the molecular formula C14H10ClF2NOS and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
PubChem CID81285477
Molecular FormulaC14H10ClF2NOS
Molecular Weight313.76 g/mol
Exact Mass313.01
IUPAC Name4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
SMILESCc1ccc(Oc2c(F)cc(C(N)=S)cc2F)c(Cl)c1
InChIInChI=1S/C14H10ClF2NOS/c1-7-2-3-12(9(15)4-7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6H,1H3,(H2,18,20)
InChIKeyZIBKQACEXGNLSY-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.35
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

3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
2-bromo-4-(2-chloro-4-methylphenoxy)-3-fluorobenzenecarbothioamide
CID 107535661
2-(2-chloro-4-methylphenoxy)-3,4-difluoroaniline
CID 62670079
4-(2,4-dichlorophenoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286790
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 81285627
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658038
4-(4-chloro-3-ethylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81286204
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide (CID 81285477) is 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide is Cc1ccc(Oc2c(F)cc(C(N)=S)cc2F)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide?
The InChIKey is ZIBKQACEXGNLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NOS/c1-7-2-3-12(9(15)4-7)19-13-10(16)5-8(14(18)20)6-11(13)17/h2-6H,1H3,(H2,18,20).
What are the key properties of 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide?
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide has a molecular weight of 313.76 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81285477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).