3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide

C17H19NO2S — CID 43291286

IUPAC3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCc1cccc(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C17H19NO2S/c1-2-13-5-3-7-15(11-13)19-9-10-20-16-8-4-6-14(12-16)17(18)21/h3-8,11-12H,2,9-10H2,1H3,(H2,18,21)
InChIKeyWHAGTSNUFPYNQE-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.34
Rot. Bonds7

About 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide

3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 43291286) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID43291286
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
SMILESCCc1cccc(OCCOc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C17H19NO2S/c1-2-13-5-3-7-15(11-13)19-9-10-20-16-8-4-6-14(12-16)17(18)21/h3-8,11-12H,2,9-10H2,1H3,(H2,18,21)
InChIKeyWHAGTSNUFPYNQE-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.34
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-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
5-(3-ethylphenoxy)-2,2-dimethylpentanethioamide
CID 65259910
4-(3-ethylphenoxy)butanamide
CID 82040637
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide (CID 43291286) is 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide is CCc1cccc(OCCOc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is WHAGTSNUFPYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-13-5-3-7-15(11-13)19-9-10-20-16-8-4-6-14(12-16)17(18)21/h3-8,11-12H,2,9-10H2,1H3,(H2,18,21).
What are the key properties of 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide?
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43291286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).