2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide

C16H16FNO2S — CID 62936444

IUPAC2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCCCOc1ccccc1
InChIInChI=1S/C16H16FNO2S/c17-13-8-4-9-14(15(13)16(18)21)20-11-5-10-19-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H2,18,21)
InChIKeyUIPZPNTVNVMMLU-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.31
Rot. Bonds7

About 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide

2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide (PubChem CID 62936444) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
PubChem CID62936444
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1OCCCOc1ccccc1
InChIInChI=1S/C16H16FNO2S/c17-13-8-4-9-14(15(13)16(18)21)20-11-5-10-19-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H2,18,21)
InChIKeyUIPZPNTVNVMMLU-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
CID 61490971
2-fluoro-N'-hydroxy-6-(2-phenoxyethoxy)benzenecarboximidamide
CID 76914452
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
2-bromo-6-(2-phenoxyethoxy)benzenecarbothioamide
CID 114882826
2-fluoro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 55108152
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
2-fluoro-6-(4-phenoxybutyl)benzamide
CID 70727029
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
4-(2-fluorophenoxy)butanethioamide
CID 24711611
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide (CID 62936444) is 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide is NC(=S)c1c(F)cccc1OCCCOc1ccccc1.
What is the InChIKey of 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide?
The InChIKey is UIPZPNTVNVMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-13-8-4-9-14(15(13)16(18)21)20-11-5-10-19-12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2,(H2,18,21).
What are the key properties of 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide?
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide has a molecular weight of 305.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide is sourced from PubChem (CID 62936444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).