3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide

C14H20FNO3S — CID 103402581

IUPAC3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
SMILESCOCCOCCCOCc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C14H20FNO3S/c1-17-5-6-18-3-2-4-19-10-11-7-12(14(16)20)9-13(15)8-11/h7-9H,2-6,10H2,1H3,(H2,16,20)
InChIKeySDACHYKRTHMPEV-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.03
Rot. Bonds10

About 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide

3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide (PubChem CID 103402581) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
PubChem CID103402581
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
SMILESCOCCOCCCOCc1cc(F)cc(C(N)=S)c1
InChIInChI=1S/C14H20FNO3S/c1-17-5-6-18-3-2-4-19-10-11-7-12(14(16)20)9-13(15)8-11/h7-9H,2-6,10H2,1H3,(H2,16,20)
InChIKeySDACHYKRTHMPEV-UHFFFAOYSA-N
XLogP2.03
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
CID 104567444
4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-[4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]ethanamine
CID 103406557
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
methyl 2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoate
CID 106698538
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide (CID 103402581) is 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide is COCCOCCCOCc1cc(F)cc(C(N)=S)c1.
What is the InChIKey of 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
The InChIKey is SDACHYKRTHMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-17-5-6-18-3-2-4-19-10-11-7-12(14(16)20)9-13(15)8-11/h7-9H,2-6,10H2,1H3,(H2,16,20).
What are the key properties of 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide?
3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide has a molecular weight of 301.38 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide is sourced from PubChem (CID 103402581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).