4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide

C16H17NO2S2 — CID 63647307

IUPAC4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
SMILESCSc1ccccc1OCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-21-15-5-3-2-4-14(15)19-11-10-18-13-8-6-12(7-9-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyXQGKSYXIGLWFSL-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.50
Rot. Bonds7

About 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide

4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 63647307) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID63647307
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
SMILESCSc1ccccc1OCCOc1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17NO2S2/c1-21-15-5-3-2-4-14(15)19-11-10-18-13-8-6-12(7-9-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20)
InChIKeyXQGKSYXIGLWFSL-UHFFFAOYSA-N
XLogP3.50
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.50
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

3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647649
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
2-[2-(4-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 22682040
4-[2-(2,5-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 63269646
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
CID 63647471
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-[2-(2-methylsulfanylphenoxy)ethyl]aniline
CID 63649319
4-[2-(4-chloro-3-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20988326
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
CID 60801267
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide (CID 63647307) is 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide is CSc1ccccc1OCCOc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is XQGKSYXIGLWFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-21-15-5-3-2-4-14(15)19-11-10-18-13-8-6-12(7-9-13)16(17)20/h2-9H,10-11H2,1H3,(H2,17,20).
What are the key properties of 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide has a molecular weight of 319.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63647307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).