2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide

C13H18FNOS — CID 62266227

IUPAC2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
SMILESCCCC(C)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H18FNOS/c1-3-5-9(2)8-16-11-7-4-6-10(14)12(11)13(15)17/h4,6-7,9H,3,5,8H2,1-2H3,(H2,15,17)
InChIKeyOHLYVADHAWHEGK-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.27
Rot. Bonds6

About 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide

2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide (PubChem CID 62266227) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
PubChem CID62266227
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
SMILESCCCC(C)COc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H18FNOS/c1-3-5-9(2)8-16-11-7-4-6-10(14)12(11)13(15)17/h4,6-7,9H,3,5,8H2,1-2H3,(H2,15,17)
InChIKeyOHLYVADHAWHEGK-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.27
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-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
(1S)-1-[2-fluoro-6-(2-methylpentoxy)phenyl]ethanamine
CID 103284039
N-butan-2-yl-2-(2-carbamothioyl-3-fluorophenoxy)acetamide
CID 43609385
2-(2-carbamothioyl-3-fluorophenoxy)propanamide
CID 43609505
1-[2-fluoro-6-(2-methylpentoxy)phenyl]-N-methylethanamine
CID 103283997
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
2-bromo-6-(2-methylpentoxy)benzoic acid
CID 103285847
2-(2-methylpentoxy)aniline
CID 45075234
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-[2-(2-methylpentoxy)phenyl]ethanamine
CID 62266954
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide (CID 62266227) is 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide is CCCC(C)COc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide?
The InChIKey is OHLYVADHAWHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-3-5-9(2)8-16-11-7-4-6-10(14)12(11)13(15)17/h4,6-7,9H,3,5,8H2,1-2H3,(H2,15,17).
What are the key properties of 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide?
2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide has a molecular weight of 255.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide is sourced from PubChem (CID 62266227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).