[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate

C11H11F2NO3S — CID 174551104

IUPAC[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate
SMILESCNC(=S)c1ccc(OCOC(C)=O)c(F)c1F
InChIInChI=1S/C11H11F2NO3S/c1-6(15)16-5-17-8-4-3-7(11(18)14-2)9(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,18)
InChIKeyDQKTXDOKXHQWFC-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.76
Rot. Bonds4

About [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate

[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate (PubChem CID 174551104) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate.

Molecular Properties

Compound Name[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate
PubChem CID174551104
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate
SMILESCNC(=S)c1ccc(OCOC(C)=O)c(F)c1F
InChIInChI=1S/C11H11F2NO3S/c1-6(15)16-5-17-8-4-3-7(11(18)14-2)9(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,18)
InChIKeyDQKTXDOKXHQWFC-UHFFFAOYSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate 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

2-(4-amino-2,3-difluorophenoxy)ethyl acetate
CID 174748445
4-(2,3-difluoro-4-sulfamoylphenoxy)-N-methylbutanamide
CID 82914648
2-(4-ethoxy-2,3-difluorophenyl)-2-oxoacetic acid
CID 117331897
3-amino-1-(4-ethoxy-2,3-difluorophenyl)propan-1-one
CID 117329949
4-(2-acetyl-5-fluorophenoxy)-N-methylbutanamide
CID 63891646
1-(2-chloro-4-ethoxy-3-fluorophenyl)ethanone
CID 130752787
1-(2,3,4-trifluorophenoxy)propan-2-one
CID 83396685
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
3-(4-fluoro-2-formylphenoxy)-N-methylpropanamide
CID 107697303
5-fluoro-2-[2-(methylamino)ethoxy]benzamide
CID 63675006
2-bromo-4-[2-(diethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 107535643
ethyl 2,3-difluoro-4-propan-2-yloxybenzoate
CID 163198291

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate?
The IUPAC name of [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate (CID 174551104) is [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate.
What is the SMILES notation for [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate?
The canonical SMILES for [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate is CNC(=S)c1ccc(OCOC(C)=O)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate?
The InChIKey is DQKTXDOKXHQWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c1-6(15)16-5-17-8-4-3-7(11(18)14-2)9(12)10(8)13/h3-4H,5H2,1-2H3,(H,14,18).
What are the key properties of [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate?
[2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate has a molecular weight of 275.28 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(methylcarbamothioyl)phenoxy]methyl acetate is sourced from PubChem (CID 174551104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).