2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate

C16H17FN2OS — CID 8776079

IUPAC2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCCOc1ccccc1F
InChIInChI=1S/C16H17FN2OS/c17-14-8-4-5-9-15(14)20-10-11-21-16(18)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,18,19)
InChIKeyBFGSUEKXLYUGJD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.45
Rot. Bonds6

About 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate

2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate (PubChem CID 8776079) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate
PubChem CID8776079
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCCOc1ccccc1F
InChIInChI=1S/C16H17FN2OS/c17-14-8-4-5-9-15(14)20-10-11-21-16(18)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,18,19)
InChIKeyBFGSUEKXLYUGJD-UHFFFAOYSA-N
XLogP3.45
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
4-(2-fluorophenoxy)butanethioamide
CID 24711611
1-fluoro-2-(4-phenylbutoxy)benzene
CID 91171700
4-[2-(2-fluorophenoxy)ethyl]phenol
CID 154643282
O-[2-(2-fluorophenoxy)ethyl]hydroxylamine
CID 11019312
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
4-(2-fluorophenoxy)butan-1-ol
CID 43509993
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
1-fluoro-2-(2-iodoethoxy)benzene
CID 64787952
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
2-(2-fluorophenoxy)ethylhydrazine
CID 82125131

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate (CID 8776079) is 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate is N/C(=N\Cc1ccccc1)SCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate?
The InChIKey is BFGSUEKXLYUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-14-8-4-5-9-15(14)20-10-11-21-16(18)19-12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,18,19).
What are the key properties of 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate?
2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate has a molecular weight of 304.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate is sourced from PubChem (CID 8776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).