5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

C16H16FNOS — CID 107879747

IUPAC5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ccc(OCc2ccc(F)c(C(N)=S)c2)cc1C
InChIInChI=1S/C16H16FNOS/c1-10-3-5-13(7-11(10)2)19-9-12-4-6-15(17)14(8-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyHKQUBEJSFGFHDI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.66
Rot. Bonds4

About 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879747) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879747
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1ccc(OCc2ccc(F)c(C(N)=S)c2)cc1C
InChIInChI=1S/C16H16FNOS/c1-10-3-5-13(7-11(10)2)19-9-12-4-6-15(17)14(8-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20)
InChIKeyHKQUBEJSFGFHDI-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.66
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

5-[(4-bromophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879742
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
2-fluoro-5-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 107879842
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
4-[(3,4-dimethoxyphenyl)methoxy]-1-fluoro-2-methylbenzene
CID 81421870
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
2-[4-[(3,4-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350576
1-bromo-4-[(3,4-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202941
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
5-(3,3-dimethylbutoxymethyl)-2-fluorobenzenecarbothioamide
CID 107879930

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107879747) is 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is Cc1ccc(OCc2ccc(F)c(C(N)=S)c2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is HKQUBEJSFGFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-10-3-5-13(7-11(10)2)19-9-12-4-6-15(17)14(8-12)16(18)20/h3-8H,9H2,1-2H3,(H2,18,20).
What are the key properties of 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).