2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide

C12H16FNO2S — CID 106452864

IUPAC2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
SMILESCCCOCCOc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FNO2S/c1-2-5-15-6-7-16-9-3-4-10(12(14)17)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H2,14,17)
InChIKeyXYVPRNWOJCRPMH-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds7

About 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide

2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide (PubChem CID 106452864) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
PubChem CID106452864
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide
SMILESCCCOCCOc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FNO2S/c1-2-5-15-6-7-16-9-3-4-10(12(14)17)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H2,14,17)
InChIKeyXYVPRNWOJCRPMH-UHFFFAOYSA-N
XLogP2.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.27
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-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174
4-(2-tert-butylsulfonylethoxy)-2-fluorobenzenecarbothioamide
CID 106724915
4-(2-ethoxyethoxy)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320848
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
2-[2-(3,4-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 43554771
2-bromo-4-(2-butoxyethoxy)-3-fluorobenzenecarbothioamide
CID 107535616
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
3-methoxy-5-(2-propoxyethoxy)benzenecarbothioamide
CID 106452870
4-hexoxy-2-methylbenzenecarbothioamide
CID 81277711
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide (CID 106452864) is 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide is CCCOCCOc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide?
The InChIKey is XYVPRNWOJCRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-2-5-15-6-7-16-9-3-4-10(12(14)17)11(13)8-9/h3-4,8H,2,5-7H2,1H3,(H2,14,17).
What are the key properties of 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide?
2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide has a molecular weight of 257.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-propoxyethoxy)benzenecarbothioamide is sourced from PubChem (CID 106452864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).