3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide

C11H14FNO2S — CID 24706679

IUPAC3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H14FNO2S/c1-14-4-5-15-7-9-3-2-8(11(13)16)6-10(9)12/h2-3,6H,4-5,7H2,1H3,(H2,13,16)
InChIKeyKQTWEJKSVDFDDI-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.62
Rot. Bonds6

About 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide

3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide (PubChem CID 24706679) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
PubChem CID24706679
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1F
InChIInChI=1S/C11H14FNO2S/c1-14-4-5-15-7-9-3-2-8(11(13)16)6-10(9)12/h2-3,6H,4-5,7H2,1H3,(H2,13,16)
InChIKeyKQTWEJKSVDFDDI-UHFFFAOYSA-N
XLogP1.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.62
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

3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-[2-(2-methylpropoxy)ethoxymethyl]benzenecarbothioamide
CID 106447691
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
3-fluoro-4-(2-phenoxyethoxymethyl)benzenecarbothioamide
CID 29289431
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789
3-fluoro-4-[(4-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 28520209
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
4-fluoro-3-(2-propoxyethoxymethyl)benzenecarbothioamide
CID 55232851

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide (CID 24706679) is 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide is COCCOCc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The InChIKey is KQTWEJKSVDFDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-14-4-5-15-7-9-3-2-8(11(13)16)6-10(9)12/h2-3,6H,4-5,7H2,1H3,(H2,13,16).
What are the key properties of 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide?
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide has a molecular weight of 243.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).