[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate

C13H14F2N2OS — CID 88538964

IUPAC[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
SMILESCC(C)(C)C(=O)NCc1ccc(F)c(SC#N)c1F
InChIInChI=1S/C13H14F2N2OS/c1-13(2,3)12(18)17-6-8-4-5-9(14)11(10(8)15)19-7-16/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyUWWVFFDWBCUKIW-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.20
Rot. Bonds3

About [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate

[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 88538964) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

Compound Name[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
PubChem CID88538964
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC Name[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
SMILESCC(C)(C)C(=O)NCc1ccc(F)c(SC#N)c1F
InChIInChI=1S/C13H14F2N2OS/c1-13(2,3)12(18)17-6-8-4-5-9(14)11(10(8)15)19-7-16/h4-5H,6H2,1-3H3,(H,17,18)
InChIKeyUWWVFFDWBCUKIW-UHFFFAOYSA-N
XLogP3.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] 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

[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate
CID 88565947
2-bromo-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 82109819
N-[[4-chloro-2-fluoro-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]methyl]-2,2-dimethylpropanamide
CID 118038367
tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
2,3-difluoro-4-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]benzamide
CID 141369270
N-[(2,3,4-trifluorophenyl)methyl]propanamide
CID 110477463
2,2-dimethyl-N-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]propanamide
CID 18155036
2-cyano-N-[(2,4-difluorophenyl)methyl]-2-propylpentanamide
CID 62228143
2-cyano-N-[(2,5-difluorophenyl)methyl]-2-propylpentanamide
CID 63793595
2,3-difluoro-4-[[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]methyl]benzamide
CID 141369274
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
2-cyano-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpropanamide
CID 115175082

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate?
The IUPAC name of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate (CID 88538964) is [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate.
What is the SMILES notation for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate?
The canonical SMILES for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate is CC(C)(C)C(=O)NCc1ccc(F)c(SC#N)c1F.
What is the InChIKey of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate?
The InChIKey is UWWVFFDWBCUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c1-13(2,3)12(18)17-6-8-4-5-9(14)11(10(8)15)19-7-16/h4-5H,6H2,1-3H3,(H,17,18).
What are the key properties of [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate?
[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 284.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 88538964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).