2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide

C15H23NO3S2 — CID 103402530

IUPAC2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
SMILESCCSc1cccc(OCCCOCCOC)c1C(N)=S
InChIInChI=1S/C15H23NO3S2/c1-3-21-13-7-4-6-12(14(13)15(16)20)19-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-11H2,1-2H3,(H2,16,20)
InChIKeyWMYAFOINLCVDCG-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.86
Rot. Bonds11

About 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide

2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide (PubChem CID 103402530) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
PubChem CID103402530
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
SMILESCCSc1cccc(OCCCOCCOC)c1C(N)=S
InChIInChI=1S/C15H23NO3S2/c1-3-21-13-7-4-6-12(14(13)15(16)20)19-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-11H2,1-2H3,(H2,16,20)
InChIKeyWMYAFOINLCVDCG-UHFFFAOYSA-N
XLogP2.86
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177656
[2-ethylsulfanyl-6-[2-(2-methoxyethoxy)ethoxy]phenyl]methanamine
CID 104559840
2-ethylsulfanyl-6-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177557
2-bromo-6-(3-methoxypropoxy)benzenecarbothioamide
CID 114882920
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
2-[2-(2-methoxyethoxy)ethoxy]-6-methylsulfanylbenzenecarboximidamide
CID 104562371
(1S)-1-[2-[3-(2-methoxyethoxy)propoxy]phenyl]propan-1-amine
CID 103402915
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
2-fluoro-6-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarbothioamide
CID 61490971
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177687
1-[2-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410264

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide (CID 103402530) is 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide is CCSc1cccc(OCCCOCCOC)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide?
The InChIKey is WMYAFOINLCVDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-3-21-13-7-4-6-12(14(13)15(16)20)19-9-5-8-18-11-10-17-2/h4,6-7H,3,5,8-11H2,1-2H3,(H2,16,20).
What are the key properties of 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide?
2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide has a molecular weight of 329.49 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide is sourced from PubChem (CID 103402530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).