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

C15H23NO3S — CID 106447668

IUPAC2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C15H23NO3S/c1-12(2)11-18-8-7-17-9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyVDTRHCIVNDBFDO-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.39
Rot. Bonds10

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

2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide (PubChem CID 106447668) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
PubChem CID106447668
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide
SMILESCC(C)COCCOCCOc1ccccc1C(N)=S
InChIInChI=1S/C15H23NO3S/c1-12(2)11-18-8-7-17-9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20)
InChIKeyVDTRHCIVNDBFDO-UHFFFAOYSA-N
XLogP2.39
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.39
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-methylbutoxy)ethoxy]benzenecarbothioamide
CID 43291145
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
5-fluoro-2-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 106447630
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936297
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
(1S)-1-[2-[2-(2-methylpropoxy)ethoxy]phenyl]ethanol
CID 106453765
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
4-methyl-3-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107656607
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide (CID 106447668) is 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide is CC(C)COCCOCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide?
The InChIKey is VDTRHCIVNDBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12(2)11-18-8-7-17-9-10-19-14-6-4-3-5-13(14)15(16)20/h3-6,12H,7-11H2,1-2H3,(H2,16,20).
What are the key properties of 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide?
2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide has a molecular weight of 297.42 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 106447668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).