3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

C16H16FNOS — CID 107116034

IUPAC3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCCc1ccc(OCc2cccc(C(N)=S)c2F)cc1
InChIInChI=1S/C16H16FNOS/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyBRKITXGDZZKYGZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.60
Rot. Bonds5

About 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide

3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107116034) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107116034
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
SMILESCCc1ccc(OCc2cccc(C(N)=S)c2F)cc1
InChIInChI=1S/C16H16FNOS/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20/h3-9H,2,10H2,1H3,(H2,18,20)
InChIKeyBRKITXGDZZKYGZ-UHFFFAOYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.60
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-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
3-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116140
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 107118184
3-[(3-ethylphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118138
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
3-[(4,4-dimethylcyclohexyl)oxymethyl]-2-fluorobenzenecarbothioamide
CID 107116172
3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
3-(1-ethoxypropan-2-yloxymethyl)-2-fluorobenzenecarbothioamide
CID 107116184
3-[(4-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116051
3-[(4-ethylphenoxy)methyl]-2-methylaniline
CID 43509295
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide (CID 107116034) is 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is CCc1ccc(OCc2cccc(C(N)=S)c2F)cc1.
What is the InChIKey of 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is BRKITXGDZZKYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20/h3-9H,2,10H2,1H3,(H2,18,20).
What are the key properties of 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide?
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107116034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).