2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide

C13H8F3NOS — CID 79519334

IUPAC2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H8F3NOS/c14-8-5-4-7(6-10(8)16)18-11-3-1-2-9(15)12(11)13(17)19/h1-6H,(H2,17,19)
InChIKeyPYMLOUHZYNWCFI-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide

2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide (PubChem CID 79519334) has the molecular formula C13H8F3NOS and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
PubChem CID79519334
Molecular FormulaC13H8F3NOS
Molecular Weight283.27 g/mol
Exact Mass283.03
IUPAC Name2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Oc1ccc(F)c(F)c1
InChIInChI=1S/C13H8F3NOS/c14-8-5-4-7(6-10(8)16)18-11-3-1-2-9(15)12(11)13(17)19/h1-6H,(H2,17,19)
InChIKeyPYMLOUHZYNWCFI-UHFFFAOYSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.53
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-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
CID 79520433
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
2-amino-3-(3,4-difluorophenoxy)benzamide
CID 113333318
2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide
CID 79519677
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853
4-(2,3-difluorophenoxy)benzenecarbothioamide
CID 63038333
2-(4-chlorophenoxy)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519262
2-fluoro-5-(2-fluorophenoxy)benzamide
CID 175987323
2-fluoro-6-(4-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 79519799
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide (CID 79519334) is 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Oc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide?
The InChIKey is PYMLOUHZYNWCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NOS/c14-8-5-4-7(6-10(8)16)18-11-3-1-2-9(15)12(11)13(17)19/h1-6H,(H2,17,19).
What are the key properties of 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide?
2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide has a molecular weight of 283.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79519334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).