2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide

C14H11F2NOS — CID 62783746

IUPAC2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NOS/c15-10-5-11(16)7-12(6-10)18-8-9-3-1-2-4-13(9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyFGIOXEMRXATYNM-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.18
Rot. Bonds4

About 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide

2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide (PubChem CID 62783746) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
PubChem CID62783746
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1COc1cc(F)cc(F)c1
InChIInChI=1S/C14H11F2NOS/c15-10-5-11(16)7-12(6-10)18-8-9-3-1-2-4-13(9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyFGIOXEMRXATYNM-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.18
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-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
2-[(3-bromo-5-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 81332303
2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331316
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764888
2-[2-[(3-fluoro-5-hydroxyphenoxy)methyl]phenyl]but-2-enoic acid
CID 123991557
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
[2-[(3,5-difluorophenoxy)methyl]phenyl]methylidenehydrazine
CID 168529477
2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 55104289
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide (CID 62783746) is 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1ccccc1COc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is FGIOXEMRXATYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c15-10-5-11(16)7-12(6-10)18-8-9-3-1-2-4-13(9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide?
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 279.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 62783746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).