2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide

C12H17NO3S — CID 43291229

IUPAC2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
SMILESCOCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H17NO3S/c1-14-6-7-15-8-9-16-11-5-3-2-4-10(11)12(13)17/h2-5H,6-9H2,1H3,(H2,13,17)
InChIKeyPMXXDIYYDZBKHO-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.36
Rot. Bonds8

About 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide

2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide (PubChem CID 43291229) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
PubChem CID43291229
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
SMILESCOCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C12H17NO3S/c1-14-6-7-15-8-9-16-11-5-3-2-4-10(11)12(13)17/h2-5H,6-9H2,1H3,(H2,13,17)
InChIKeyPMXXDIYYDZBKHO-UHFFFAOYSA-N
XLogP1.36
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.36
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-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 106447668
5-fluoro-2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 104561810
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561759
2-[2-(3-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
methyl 4-(2-carbamothioylphenoxy)butanoate
CID 43378023
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 140972471

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide (CID 43291229) is 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide is COCCOCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
The InChIKey is PMXXDIYYDZBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-14-6-7-15-8-9-16-11-5-3-2-4-10(11)12(13)17/h2-5H,6-9H2,1H3,(H2,13,17).
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide?
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide has a molecular weight of 255.34 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43291229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).