[4-(dimethylamino)phenyl] thiocyanate

C9H10N2S — CID 23540

IUPAC[4-(dimethylamino)phenyl] thiocyanate
SMILESCN(C)c1ccc(SC#N)cc1
InChIInChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3
InChIKeyWCCIEZDFRJREQJ-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.33
Rot. Bonds2

About [4-(dimethylamino)phenyl] thiocyanate

[4-(dimethylamino)phenyl] thiocyanate (PubChem CID 23540) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl] thiocyanate
PubChem CID23540
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name[4-(dimethylamino)phenyl] thiocyanate
SMILESCN(C)c1ccc(SC#N)cc1
InChIInChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3
InChIKeyWCCIEZDFRJREQJ-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

4-(Dimethylamino)benzene-1-thiol
CID 21061
4,4'-Dithiobis(N,N-dimethylbenzenamine)
CID 94743
p,p'-Dithiocyanatodiphenylamine
CID 79267
N-Methyl-2-(methylsulfanyl)aniline
CID 12707653
Cyanomethyl N-methyl-N-phenylcarbamodithioate
CID 11543110
Benzenamine, N,N-bis(2-chloroethyl)-4-(methylthio)-
CID 149253
4-(Methylamino)phenyl thiocyanate hydrochloride
CID 2921744
N-methyl-4-thiocyanatoaniline
CID 686389
N-Methyl-4-(phenylsulfanyl)aniline
CID 12379734
Benzenamine, N,N-dimethyl-4-(methylthio)-
CID 137574
Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol
CID 16281
4,4'-Sulfonylbis(N,N-dimethylbenzenamine)
CID 161785

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl] thiocyanate?
The IUPAC name of [4-(dimethylamino)phenyl] thiocyanate (CID 23540) is [4-(dimethylamino)phenyl] thiocyanate.
What is the SMILES notation for [4-(dimethylamino)phenyl] thiocyanate?
The canonical SMILES for [4-(dimethylamino)phenyl] thiocyanate is CN(C)c1ccc(SC#N)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl] thiocyanate?
The InChIKey is WCCIEZDFRJREQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl] thiocyanate?
[4-(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 [4-(dimethylamino)phenyl] thiocyanate is sourced from PubChem (CID 23540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).