[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate

C11H14N2OS — CID 19804758

IUPAC[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate
SMILESCCc1c(N)ccc(SC#N)c1COC
InChIInChI=1S/C11H14N2OS/c1-3-8-9(6-14-2)11(15-7-12)5-4-10(8)13/h4-5H,3,6,13H2,1-2H3
InChIKeyMDANQBPEMKFNKT-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.55
Rot. Bonds4

About [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate

[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate (PubChem CID 19804758) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate
PubChem CID19804758
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate
SMILESCCc1c(N)ccc(SC#N)c1COC
InChIInChI=1S/C11H14N2OS/c1-3-8-9(6-14-2)11(15-7-12)5-4-10(8)13/h4-5H,3,6,13H2,1-2H3
InChIKeyMDANQBPEMKFNKT-UHFFFAOYSA-N
XLogP2.55
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate?
The IUPAC name of [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate (CID 19804758) is [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate.
What is the SMILES notation for [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate?
The canonical SMILES for [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate is CCc1c(N)ccc(SC#N)c1COC.
What is the InChIKey of [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate?
The InChIKey is MDANQBPEMKFNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-3-8-9(6-14-2)11(15-7-12)5-4-10(8)13/h4-5H,3,6,13H2,1-2H3.
What are the key properties of [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate?
[4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate has a molecular weight of 222.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-ethyl-2-(methoxymethyl)phenyl] thiocyanate is sourced from PubChem (CID 19804758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).