2-[4-(3-methoxypropoxy)phenyl]ethanethioamide

C12H17NO2S — CID 60926331

IUPAC2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
SMILESCOCCCOc1ccc(CC(N)=S)cc1
InChIInChI=1S/C12H17NO2S/c1-14-7-2-8-15-11-5-3-10(4-6-11)9-12(13)16/h3-6H,2,7-9H2,1H3,(H2,13,16)
InChIKeyVEIAZPVFUJDBJW-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide

2-[4-(3-methoxypropoxy)phenyl]ethanethioamide (PubChem CID 60926331) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
PubChem CID60926331
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-[4-(3-methoxypropoxy)phenyl]ethanethioamide
SMILESCOCCCOc1ccc(CC(N)=S)cc1
InChIInChI=1S/C12H17NO2S/c1-14-7-2-8-15-11-5-3-10(4-6-11)9-12(13)16/h3-6H,2,7-9H2,1H3,(H2,13,16)
InChIKeyVEIAZPVFUJDBJW-UHFFFAOYSA-N
XLogP1.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
2-[4-(2-propoxyethoxy)phenyl]ethanethioamide
CID 43291468
2-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290319
2-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290677
2-[4-(2-methoxyethyl)phenoxy]ethanethioamide
CID 43352082
2-[4-(2-pyridin-4-ylethoxy)phenyl]ethanethioamide
CID 60891304
2-[4-[2-[butan-2-yl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290703
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
2-[4-(2-pentan-2-yloxyethoxy)phenyl]ethanethioamide
CID 102981871
2-[4-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]ethanethioamide
CID 81056606
2-[4-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]ethanethioamide
CID 54879731
1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide (CID 60926331) is 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide is COCCCOc1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide?
The InChIKey is VEIAZPVFUJDBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-7-2-8-15-11-5-3-10(4-6-11)9-12(13)16/h3-6H,2,7-9H2,1H3,(H2,13,16).
What are the key properties of 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide?
2-[4-(3-methoxypropoxy)phenyl]ethanethioamide has a molecular weight of 239.34 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropoxy)phenyl]ethanethioamide is sourced from PubChem (CID 60926331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).