2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

C13H18FNO3S — CID 103177656

IUPAC2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H18FNO3S/c1-16-6-3-7-17-8-9-18-11-5-2-4-10(14)12(11)13(15)19/h2,4-5H,3,6-9H2,1H3,(H2,15,19)
InChIKeyRVSCFKWXVUDRNH-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.89
Rot. Bonds9

About 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide

2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (PubChem CID 103177656) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
PubChem CID103177656
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
SMILESCOCCCOCCOc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H18FNO3S/c1-16-6-3-7-17-8-9-18-11-5-2-4-10(14)12(11)13(15)19/h2,4-5H,3,6-9H2,1H3,(H2,15,19)
InChIKeyRVSCFKWXVUDRNH-UHFFFAOYSA-N
XLogP1.89
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.89
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

2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
CID 61490971
2-fluoro-6-(3-phenoxypropoxy)benzenecarbothioamide
CID 62936444
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
CID 103402530
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
2-fluoro-6-(2-methylsulfonylethoxy)benzenecarbothioamide
CID 54937287
2-bromo-3-fluoro-4-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 107535726
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide (CID 103177656) is 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is COCCCOCCOc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
The InChIKey is RVSCFKWXVUDRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-16-6-3-7-17-8-9-18-11-5-2-4-10(14)12(11)13(15)19/h2,4-5H,3,6-9H2,1H3,(H2,15,19).
What are the key properties of 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide?
2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide has a molecular weight of 287.36 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 103177656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).