2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide

C16H16FNO2S — CID 107664916

IUPAC2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(F)cc2C(N)=S)c(OC)c1
InChIInChI=1S/C16H16FNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(17)9-12(13)16(18)21/h4-9H,3H2,1-2H3,(H2,18,21)
InChIKeySKTFGXVKJYQPTL-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide

2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide (PubChem CID 107664916) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide
PubChem CID107664916
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide
SMILESCCc1ccc(Oc2ccc(F)cc2C(N)=S)c(OC)c1
InChIInChI=1S/C16H16FNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(17)9-12(13)16(18)21/h4-9H,3H2,1-2H3,(H2,18,21)
InChIKeySKTFGXVKJYQPTL-UHFFFAOYSA-N
XLogP3.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.82
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-(4-ethyl-2-methoxyphenoxy)pyridine-4-carbothioamide
CID 107664918
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
5-fluoro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzenecarboximidamide
CID 107743256
2-(3,5-dimethoxyphenoxy)-5-fluorobenzenecarbothioamide
CID 63675108
5-fluoro-2-propoxybenzenecarbothioamide
CID 63673082
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
1-(4-ethyl-2-methoxyphenoxy)-2-fluoro-4-methylbenzene
CID 143582804
3-(4-ethyl-2-methoxyphenoxy)propanethioamide
CID 107664967
2-(2,5-dimethylphenoxy)-5-fluorobenzenecarbothioamide
CID 63674918
2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzamide
CID 107743803
[3-(4-ethyl-2-methoxyphenoxy)-5-fluorophenyl]methanol
CID 107665951
2-amino-3-(4-ethyl-2-methoxyphenoxy)benzoic acid
CID 107667476

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide (CID 107664916) is 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide is CCc1ccc(Oc2ccc(F)cc2C(N)=S)c(OC)c1.
What is the InChIKey of 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide?
The InChIKey is SKTFGXVKJYQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-3-10-4-6-14(15(8-10)19-2)20-13-7-5-11(17)9-12(13)16(18)21/h4-9H,3H2,1-2H3,(H2,18,21).
What are the key properties of 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide?
2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methoxyphenoxy)-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 107664916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).