3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide

C14H20FNO4S — CID 104561789

IUPAC3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
SMILESCOCCOCCOCCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H20FNO4S/c1-17-4-5-18-6-7-19-8-9-20-13-3-2-11(14(16)21)10-12(13)15/h2-3,10H,4-9H2,1H3,(H2,16,21)
InChIKeyMJMHKUSZCVSAFM-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.52
Rot. Bonds11

About 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide

3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide (PubChem CID 104561789) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
PubChem CID104561789
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
SMILESCOCCOCCOCCOc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H20FNO4S/c1-17-4-5-18-6-7-19-8-9-20-13-3-2-11(14(16)21)10-12(13)15/h2-3,10H,4-9H2,1H3,(H2,16,21)
InChIKeyMJMHKUSZCVSAFM-UHFFFAOYSA-N
XLogP1.52
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
methyl 2-(4-carbamothioyl-2-fluorophenoxy)acetate
CID 107665927
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenecarbothioamide
CID 61102663
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-chloro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177657
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
3-fluoro-4-(2-pyridin-4-ylethoxy)benzenecarbothioamide
CID 107665812
2-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104563174

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide (CID 104561789) is 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide is COCCOCCOCCOc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide?
The InChIKey is MJMHKUSZCVSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-17-4-5-18-6-7-19-8-9-20-13-3-2-11(14(16)21)10-12(13)15/h2-3,10H,4-9H2,1H3,(H2,16,21).
What are the key properties of 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide?
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide has a molecular weight of 317.38 g/mol, XLogP of 1.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 104561789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).