4-(2,5-difluorophenoxy)benzenecarbothioamide

C13H9F2NOS — CID 63269381

IUPAC4-(2,5-difluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(F)ccc2F)cc1
InChIInChI=1S/C13H9F2NOS/c14-9-3-6-11(15)12(7-9)17-10-4-1-8(2-5-10)13(16)18/h1-7H,(H2,16,18)
InChIKeyRFDJZJQRQIZJRI-UHFFFAOYSA-N
MW265.28 g/mol
LogP3.39
Rot. Bonds3

About 4-(2,5-difluorophenoxy)benzenecarbothioamide

4-(2,5-difluorophenoxy)benzenecarbothioamide (PubChem CID 63269381) has the molecular formula C13H9F2NOS and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-(2,5-difluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,5-difluorophenoxy)benzenecarbothioamide
PubChem CID63269381
Molecular FormulaC13H9F2NOS
Molecular Weight265.28 g/mol
Exact Mass265.04
IUPAC Name4-(2,5-difluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(F)ccc2F)cc1
InChIInChI=1S/C13H9F2NOS/c14-9-3-6-11(15)12(7-9)17-10-4-1-8(2-5-10)13(16)18/h1-7H,(H2,16,18)
InChIKeyRFDJZJQRQIZJRI-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.39
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-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
4-(2,3-difluorophenoxy)benzenecarbothioamide
CID 63038333
2-(4-chlorophenoxy)-1,4-difluorobenzene
CID 141112075
4-(2,5-difluorophenoxy)pyridine-2-carbothioamide
CID 55167363
3-fluoro-4-(4-methylphenoxy)benzenecarbothioamide
CID 43658009
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850
4-(2,5-difluorophenoxy)benzonitrile
CID 63269334
1-[4-(2,5-difluorophenoxy)phenyl]-2-phenylethanone
CID 58187299
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenoxy)benzenecarbothioamide?
The IUPAC name of 4-(2,5-difluorophenoxy)benzenecarbothioamide (CID 63269381) is 4-(2,5-difluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(2,5-difluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 4-(2,5-difluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Oc2cc(F)ccc2F)cc1.
What is the InChIKey of 4-(2,5-difluorophenoxy)benzenecarbothioamide?
The InChIKey is RFDJZJQRQIZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NOS/c14-9-3-6-11(15)12(7-9)17-10-4-1-8(2-5-10)13(16)18/h1-7H,(H2,16,18).
What are the key properties of 4-(2,5-difluorophenoxy)benzenecarbothioamide?
4-(2,5-difluorophenoxy)benzenecarbothioamide has a molecular weight of 265.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 63269381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).