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

C16H16FNO2S — CID 64764888

IUPAC2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
SMILESCCOc1cccc(OCc2cc(F)ccc2C(N)=S)c1
InChIInChI=1S/C16H16FNO2S/c1-2-19-13-4-3-5-14(9-13)20-10-11-8-12(17)6-7-15(11)16(18)21/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyLJQAKAUPIVXBRY-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.44
Rot. Bonds6

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

2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64764888) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
PubChem CID64764888
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide
SMILESCCOc1cccc(OCc2cc(F)ccc2C(N)=S)c1
InChIInChI=1S/C16H16FNO2S/c1-2-19-13-4-3-5-14(9-13)20-10-11-8-12(17)6-7-15(11)16(18)21/h3-9H,2,10H2,1H3,(H2,18,21)
InChIKeyLJQAKAUPIVXBRY-UHFFFAOYSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.44
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

2-[(3-ethoxyphenoxy)methyl]-4-fluoroaniline
CID 55060895
2-[(3-chlorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292817
2-[(3-ethoxyphenoxy)methyl]-5-fluoroaniline
CID 64768838
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
2-[(2,3-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764513
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
4-fluoro-2-[(2,4,6-tribromophenoxy)methyl]benzenecarbothioamide
CID 64765996
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-[(3,5-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63290816
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746
[3-[(3-ethoxyphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114137
3-[(3-ethoxyphenoxy)methyl]-2-fluoroaniline
CID 107347960

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide (CID 64764888) is 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide is CCOc1cccc(OCc2cc(F)ccc2C(N)=S)c1.
What is the InChIKey of 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is LJQAKAUPIVXBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-2-19-13-4-3-5-14(9-13)20-10-11-8-12(17)6-7-15(11)16(18)21/h3-9H,2,10H2,1H3,(H2,18,21).
What are the key properties of 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide?
2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenoxy)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64764888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).