[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate

C11H12N2OS — CID 5061616

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
SMILESCc1cccc(C)c1NC(=O)CSC#N
InChIInChI=1S/C11H12N2OS/c1-8-4-3-5-9(2)11(8)13-10(14)6-15-7-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBZLGVTOEGZHZPP-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.46
Rot. Bonds3

About [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate

[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate (PubChem CID 5061616) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
PubChem CID5061616
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
SMILESCc1cccc(C)c1NC(=O)CSC#N
InChIInChI=1S/C11H12N2OS/c1-8-4-3-5-9(2)11(8)13-10(14)6-15-7-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBZLGVTOEGZHZPP-UHFFFAOYSA-N
XLogP2.46
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2,6-dimethylphenyl)-2-(3,8-dimethylquinolin-2-yl)sulfanylacetamide
CID 3867369
sodium N-(2,6-dimethylphenyl)-2-methoxyacetamide
CID 19042259
2-but-2-enylsulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 71878062
N-(2,6-dimethylphenyl)-3-hydroxypropanamide
CID 82112001
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
2-(4-amino-3-methylphenyl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 79128316
3-methyl-2-[(2-propan-2-ylsulfanylacetyl)amino]benzoic acid
CID 43171851
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate (CID 5061616) is [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate is Cc1cccc(C)c1NC(=O)CSC#N.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate?
The InChIKey is BZLGVTOEGZHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-4-3-5-9(2)11(8)13-10(14)6-15-7-12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate?
[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate has a molecular weight of 220.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 5061616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).