5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide

C15H13F2NO2S — CID 81264859

IUPAC5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2c(F)cccc2F)cc1C(N)=S
InChIInChI=1S/C15H13F2NO2S/c1-19-13-6-5-9(7-10(13)15(18)21)8-20-14-11(16)3-2-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyBRXIZBHPIMZAFW-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.19
Rot. Bonds5

About 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide

5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 81264859) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID81264859
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(COc2c(F)cccc2F)cc1C(N)=S
InChIInChI=1S/C15H13F2NO2S/c1-19-13-6-5-9(7-10(13)15(18)21)8-20-14-11(16)3-2-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyBRXIZBHPIMZAFW-UHFFFAOYSA-N
XLogP3.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
[2-[(3,4-dimethoxyphenyl)methoxy]-3-fluorophenyl]methanol
CID 115956347
5-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzenecarbothioamide
CID 65343958
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053
[3-[(2,6-difluorophenoxy)methyl]-4-methoxyphenyl]methanol
CID 81269477
methyl 5-[(2-carbamoyl-6-methoxyphenoxy)methyl]-2-fluorobenzoate
CID 58663013
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143
5-[(2,3-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879818

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 81264859) is 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1ccc(COc2c(F)cccc2F)cc1C(N)=S.
What is the InChIKey of 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is BRXIZBHPIMZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-19-13-6-5-9(7-10(13)15(18)21)8-20-14-11(16)3-2-4-12(14)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide?
5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 309.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 81264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).