4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide

C16H16FNOS — CID 24691356

IUPAC4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide
SMILESCC(OCc1cc(C(N)=S)ccc1F)c1ccccc1
InChIInChI=1S/C16H16FNOS/c1-11(12-5-3-2-4-6-12)19-10-14-9-13(16(18)20)7-8-15(14)17/h2-9,11H,10H2,1H3,(H2,18,20)
InChIKeyBPFAWMWXUGPTHZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.74
Rot. Bonds5

About 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide

4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide (PubChem CID 24691356) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide
PubChem CID24691356
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide
SMILESCC(OCc1cc(C(N)=S)ccc1F)c1ccccc1
InChIInChI=1S/C16H16FNOS/c1-11(12-5-3-2-4-6-12)19-10-14-9-13(16(18)20)7-8-15(14)17/h2-9,11H,10H2,1H3,(H2,18,20)
InChIKeyBPFAWMWXUGPTHZ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide (CID 24691356) is 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide is CC(OCc1cc(C(N)=S)ccc1F)c1ccccc1.
What is the InChIKey of 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide?
The InChIKey is BPFAWMWXUGPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-11(12-5-3-2-4-6-12)19-10-14-9-13(16(18)20)7-8-15(14)17/h2-9,11H,10H2,1H3,(H2,18,20).
What are the key properties of 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide?
4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-phenylethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24691356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).