2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide

C13H8ClF2NOS — CID 62948650

IUPAC2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C13H8ClF2NOS/c14-10-6-8(2-3-9(10)13(17)19)18-12-4-1-7(15)5-11(12)16/h1-6H,(H2,17,19)
InChIKeyOSWXFXOOZBTTOE-UHFFFAOYSA-N
MW299.73 g/mol
LogP4.04
Rot. Bonds3

About 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide

2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide (PubChem CID 62948650) has the molecular formula C13H8ClF2NOS and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
PubChem CID62948650
Molecular FormulaC13H8ClF2NOS
Molecular Weight299.73 g/mol
Exact Mass299.00
IUPAC Name2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C13H8ClF2NOS/c14-10-6-8(2-3-9(10)13(17)19)18-12-4-1-7(15)5-11(12)16/h1-6H,(H2,17,19)
InChIKeyOSWXFXOOZBTTOE-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 54.04
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

4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
2-chloro-4-fluorobenzenecarbothioamide
CID 46779076
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
3-(2,4-difluorophenoxy)pyridazine-4-carbothioamide
CID 80512567
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2,4-difluorobenzenecarbothioamide
CID 2781868
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
2-(3-chloro-4-fluorophenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77010316
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
CID 114903785
4-[(2-bromo-4-fluorophenyl)methoxy]-2-chlorobenzenecarbothioamide
CID 102724336

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide (CID 62948650) is 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide?
The InChIKey is OSWXFXOOZBTTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NOS/c14-10-6-8(2-3-9(10)13(17)19)18-12-4-1-7(15)5-11(12)16/h1-6H,(H2,17,19).
What are the key properties of 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide?
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide has a molecular weight of 299.73 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 62948650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).