3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide

C14H11F2NOS — CID 81286479

IUPAC3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccccc1Oc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H11F2NOS/c1-8-4-2-3-5-12(8)18-13-10(15)6-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyFQVSPGHCJBQZRF-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.70
Rot. Bonds3

About 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide

3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide (PubChem CID 81286479) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
PubChem CID81286479
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccccc1Oc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C14H11F2NOS/c1-8-4-2-3-5-12(8)18-13-10(15)6-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19)
InChIKeyFQVSPGHCJBQZRF-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.70
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

3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 81285627
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
[3,5-difluoro-4-(2-methylphenoxy)phenyl]methanamine
CID 63077891
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
2-(2-methylphenoxy)pyridine-4-carbothioamide
CID 24710338
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
2-(2-methylphenoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331317
3,5-dimethyl-4-(2-methylphenoxy)phenol
CID 18994525
3-fluoro-4-(2-propan-2-ylphenoxy)benzenecarbothioamide
CID 43658061

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide (CID 81286479) is 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide is Cc1ccccc1Oc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide?
The InChIKey is FQVSPGHCJBQZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c1-8-4-2-3-5-12(8)18-13-10(15)6-9(14(17)19)7-11(13)16/h2-7H,1H3,(H2,17,19).
What are the key properties of 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide?
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide has a molecular weight of 279.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 81286479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).