[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate

C11H14N2OS — CID 15132870

IUPAC[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate
SMILESCOC(C)c1c(SC#N)ccc(N)c1C
InChIInChI=1S/C11H14N2OS/c1-7-9(13)4-5-10(15-6-12)11(7)8(2)14-3/h4-5,8H,13H2,1-3H3
InChIKeyDUNJSNZUQOIHEZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.86
Rot. Bonds3

About [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate

[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate (PubChem CID 15132870) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate.

Molecular Properties

Compound Name[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate
PubChem CID15132870
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate
SMILESCOC(C)c1c(SC#N)ccc(N)c1C
InChIInChI=1S/C11H14N2OS/c1-7-9(13)4-5-10(15-6-12)11(7)8(2)14-3/h4-5,8H,13H2,1-3H3
InChIKeyDUNJSNZUQOIHEZ-UHFFFAOYSA-N
XLogP2.86
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.86
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'}

Analyze [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate?
The IUPAC name of [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate (CID 15132870) is [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate.
What is the SMILES notation for [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate?
The canonical SMILES for [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate is COC(C)c1c(SC#N)ccc(N)c1C.
What is the InChIKey of [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate?
The InChIKey is DUNJSNZUQOIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-7-9(13)4-5-10(15-6-12)11(7)8(2)14-3/h4-5,8H,13H2,1-3H3.
What are the key properties of [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate?
[4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate has a molecular weight of 222.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(1-methoxyethyl)-3-methylphenyl] thiocyanate is sourced from PubChem (CID 15132870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).