3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide

C13H10F2N2OS — CID 81285627

IUPAC3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
SMILESCc1ncccc1Oc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H10F2N2OS/c1-7-11(3-2-4-17-7)18-12-9(14)5-8(13(16)19)6-10(12)15/h2-6H,1H3,(H2,16,19)
InChIKeyFOACDKBEPCQSEN-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.09
Rot. Bonds3

About 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide

3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide (PubChem CID 81285627) has the molecular formula C13H10F2N2OS and a molecular weight of 280.30 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
PubChem CID81285627
Molecular FormulaC13H10F2N2OS
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
SMILESCc1ncccc1Oc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C13H10F2N2OS/c1-7-11(3-2-4-17-7)18-12-9(14)5-8(13(16)19)6-10(12)15/h2-6H,1H3,(H2,16,19)
InChIKeyFOACDKBEPCQSEN-UHFFFAOYSA-N
XLogP3.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 81283347
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
2,6-dimethyl-4-[(2-methyl-3-pyridinyl)oxy]pyridine-3-carbothioamide
CID 81054092
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
3-(5-fluoro-2-methylphenoxy)pyridine-2-carbothioamide
CID 102981785
2-methyl-6-quinolin-8-yloxypyridine-4-carbothioamide
CID 114768135
N'-hydroxy-3-methyl-2-[(2-methyl-3-pyridinyl)oxy]benzenecarboximidamide
CID 107109864
[5-bromo-3-[(2-methyl-3-pyridinyl)oxy]-2-pyridinyl]thiourea
CID 87418006
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide (CID 81285627) is 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide is Cc1ncccc1Oc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
The InChIKey is FOACDKBEPCQSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2OS/c1-7-11(3-2-4-17-7)18-12-9(14)5-8(13(16)19)6-10(12)15/h2-6H,1H3,(H2,16,19).
What are the key properties of 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide?
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide has a molecular weight of 280.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide is sourced from PubChem (CID 81285627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).