2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide

C16H16FNOS — CID 79519677

IUPAC2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(C)c(C)c(Oc2cccc(F)c2C(N)=S)c1
InChIInChI=1S/C16H16FNOS/c1-9-7-10(2)11(3)14(8-9)19-13-6-4-5-12(17)15(13)16(18)20/h4-8H,1-3H3,(H2,18,20)
InChIKeyATCHRNSSXHMZRD-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.18
Rot. Bonds3

About 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide

2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide (PubChem CID 79519677) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide
PubChem CID79519677
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide
SMILESCc1cc(C)c(C)c(Oc2cccc(F)c2C(N)=S)c1
InChIInChI=1S/C16H16FNOS/c1-9-7-10(2)11(3)14(8-9)19-13-6-4-5-12(17)15(13)16(18)20/h4-8H,1-3H3,(H2,18,20)
InChIKeyATCHRNSSXHMZRD-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.18
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-(3,4-difluorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519334
1-(3-fluoro-2-nitrophenoxy)-2,3,5-trimethylbenzene
CID 62663989
2-fluoro-6-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 79515767
2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511
2-chloro-6-(2,3,5-trimethylphenoxy)aniline
CID 113458731
2-fluoro-6-(2-methylphenoxy)benzenecarboximidamide
CID 79520393
2-(2,5-dimethylphenoxy)-6-fluorobenzoic acid
CID 79511660
5-fluoro-N'-hydroxy-2-(2,3,5-trimethylphenoxy)benzenecarboximidamide
CID 77004548
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-[(5-chloro-3-pyridinyl)oxy]-6-fluorobenzenecarbothioamide
CID 79520433
2-fluoro-N'-hydroxy-6-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 79517129
6-(2,3,5-trimethylphenoxy)pyridine-3-carbothioamide
CID 28933737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide (CID 79519677) is 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide is Cc1cc(C)c(C)c(Oc2cccc(F)c2C(N)=S)c1.
What is the InChIKey of 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide?
The InChIKey is ATCHRNSSXHMZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-9-7-10(2)11(3)14(8-9)19-13-6-4-5-12(17)15(13)16(18)20/h4-8H,1-3H3,(H2,18,20).
What are the key properties of 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide?
2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2,3,5-trimethylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 79519677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).