[4-(methylamino)phenyl] thiocyanate

C8H8N2S — CID 686389

IUPAC[4-(methylamino)phenyl] thiocyanate
SMILESCNc1ccc(SC#N)cc1
InChIInChI=1S/C8H8N2S/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5,10H,1H3
InChIKeyLZFNJFRNIKZSTR-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.30
Rot. Bonds2

About [4-(methylamino)phenyl] thiocyanate

[4-(methylamino)phenyl] thiocyanate (PubChem CID 686389) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is [4-(methylamino)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] thiocyanate
PubChem CID686389
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name[4-(methylamino)phenyl] thiocyanate
SMILESCNc1ccc(SC#N)cc1
InChIInChI=1S/C8H8N2S/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5,10H,1H3
InChIKeyLZFNJFRNIKZSTR-UHFFFAOYSA-N
XLogP2.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] thiocyanate?
The IUPAC name of [4-(methylamino)phenyl] thiocyanate (CID 686389) is [4-(methylamino)phenyl] thiocyanate.
What is the SMILES notation for [4-(methylamino)phenyl] thiocyanate?
The canonical SMILES for [4-(methylamino)phenyl] thiocyanate is CNc1ccc(SC#N)cc1.
What is the InChIKey of [4-(methylamino)phenyl] thiocyanate?
The InChIKey is LZFNJFRNIKZSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-10-7-2-4-8(5-3-7)11-6-9/h2-5,10H,1H3.
What are the key properties of [4-(methylamino)phenyl] thiocyanate?
[4-(methylamino)phenyl] thiocyanate has a molecular weight of 164.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] thiocyanate is sourced from PubChem (CID 686389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).