[2-(dimethylamino)phenyl] thiocyanate

C9H10N2S — CID 154332716

IUPAC[2-(dimethylamino)phenyl] thiocyanate
SMILESCN(C)c1ccccc1SC#N
InChIInChI=1S/C9H10N2S/c1-11(2)8-5-3-4-6-9(8)12-7-10/h3-6H,1-2H3
InChIKeyOXSCFHQHUBVBJU-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.33
Rot. Bonds2

About [2-(dimethylamino)phenyl] thiocyanate

[2-(dimethylamino)phenyl] thiocyanate (PubChem CID 154332716) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is [2-(dimethylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[2-(dimethylamino)phenyl] thiocyanate
PubChem CID154332716
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name[2-(dimethylamino)phenyl] thiocyanate
SMILESCN(C)c1ccccc1SC#N
InChIInChI=1S/C9H10N2S/c1-11(2)8-5-3-4-6-9(8)12-7-10/h3-6H,1-2H3
InChIKeyOXSCFHQHUBVBJU-UHFFFAOYSA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-thiocyanatophenyl) thiocyanate
CID 19390283
ethane;(2-methylphenyl) thiocyanate
CID 143604497
(2-acetylphenyl) thiocyanate
CID 12607081
(2-formylphenyl) thiocyanate
CID 3613564
[2-(tert-butylcarbamoyl)phenyl] thiocyanate
CID 88721437
2-(dibromomethyl)-N,N-dimethylaniline
CID 56618314
2-[[2-(dimethylamino)phenyl]methyl-methylamino]acetonitrile
CID 71869059
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
lutetium(3+);tris(2-methanidyl-N,N-dimethylaniline)
CID 87556607
2-methanidyl-N,N-dimethylaniline;titanium(3+)
CID 22399653
bis(manganese(2+));tetrakis(2-methanidyl-N,N-dimethylaniline)
CID 139264400
bis(2-methanidyl-N,N-dimethylaniline);molybdenum(2+)
CID 21399652

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)phenyl] thiocyanate?
The IUPAC name of [2-(dimethylamino)phenyl] thiocyanate (CID 154332716) is [2-(dimethylamino)phenyl] thiocyanate.
What is the SMILES notation for [2-(dimethylamino)phenyl] thiocyanate?
The canonical SMILES for [2-(dimethylamino)phenyl] thiocyanate is CN(C)c1ccccc1SC#N.
What is the InChIKey of [2-(dimethylamino)phenyl] thiocyanate?
The InChIKey is OXSCFHQHUBVBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-11(2)8-5-3-4-6-9(8)12-7-10/h3-6H,1-2H3.
What are the key properties of [2-(dimethylamino)phenyl] thiocyanate?
[2-(dimethylamino)phenyl] thiocyanate has a molecular weight of 178.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)phenyl] thiocyanate is sourced from PubChem (CID 154332716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).