[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate

C14H18N2O2S — CID 54763655

IUPAC[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
SMILESCCN(CC(CSC#N)OC(C)=O)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-3-16(13-7-5-4-6-8-13)9-14(10-19-11-15)18-12(2)17/h4-8,14H,3,9-10H2,1-2H3
InChIKeyOZLQYJQOGCHMOX-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.66
Rot. Bonds7

About [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate

[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate (PubChem CID 54763655) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
PubChem CID54763655
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
SMILESCCN(CC(CSC#N)OC(C)=O)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-3-16(13-7-5-4-6-8-13)9-14(10-19-11-15)18-12(2)17/h4-8,14H,3,9-10H2,1-2H3
InChIKeyOZLQYJQOGCHMOX-UHFFFAOYSA-N
XLogP2.66
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate?
The IUPAC name of [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate (CID 54763655) is [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate.
What is the SMILES notation for [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate?
The canonical SMILES for [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate is CCN(CC(CSC#N)OC(C)=O)c1ccccc1.
What is the InChIKey of [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate?
The InChIKey is OZLQYJQOGCHMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-16(13-7-5-4-6-8-13)9-14(10-19-11-15)18-12(2)17/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate?
[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate has a molecular weight of 278.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate is sourced from PubChem (CID 54763655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).