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

C16H17NO2S2 — CID 63647649

IUPAC3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
SMILESCSc1ccccc1OCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C16H17NO2S2/c1-21-15-8-3-2-7-14(15)19-10-9-18-13-6-4-5-12(11-13)16(17)20/h2-8,11H,9-10H2,1H3,(H2,17,20)
InChIKeyVDMOPONYYLWZHI-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.50
Rot. Bonds7

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

3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide (PubChem CID 63647649) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
PubChem CID63647649
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
SMILESCSc1ccccc1OCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C16H17NO2S2/c1-21-15-8-3-2-7-14(15)19-10-9-18-13-6-4-5-12(11-13)16(17)20/h2-8,11H,9-10H2,1H3,(H2,17,20)
InChIKeyVDMOPONYYLWZHI-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

4-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide
CID 63647307
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
3-[3-(2-methylphenoxy)propoxy]benzenecarbothioamide
CID 43290985
3-[2-(2,5-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992152
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[2-(2,6-difluorophenoxy)ethoxy]benzenecarbothioamide
CID 81264858
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-fluoro-4-[(2-methylsulfanylphenoxy)methyl]benzenecarbothioamide
CID 63647473
N-methyl-1-[3-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]methanamine
CID 63649076
4-methoxy-3-[2-(3-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20984249
3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22683901
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide (CID 63647649) is 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide is CSc1ccccc1OCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
The InChIKey is VDMOPONYYLWZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c1-21-15-8-3-2-7-14(15)19-10-9-18-13-6-4-5-12(11-13)16(17)20/h2-8,11H,9-10H2,1H3,(H2,17,20).
What are the key properties of 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide?
3-[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 3-[2-(2-methylsulfanylphenoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).