(benzylamino) thiocyanate

C8H8N2S — CID 11344191

IUPAC(benzylamino) thiocyanate
SMILESN#CSNCc1ccccc1
InChIInChI=1S/C8H8N2S/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,10H,6H2
InChIKeyAFYDWQCYBIVZNL-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.91
Rot. Bonds3

About (benzylamino) thiocyanate

(benzylamino) thiocyanate (PubChem CID 11344191) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is (benzylamino) thiocyanate.

Molecular Properties

Compound Name(benzylamino) thiocyanate
PubChem CID11344191
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name(benzylamino) thiocyanate
SMILESN#CSNCc1ccccc1
InChIInChI=1S/C8H8N2S/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,10H,6H2
InChIKeyAFYDWQCYBIVZNL-UHFFFAOYSA-N
XLogP1.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (benzylamino) thiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (benzylamino) thiocyanate?
The IUPAC name of (benzylamino) thiocyanate (CID 11344191) is (benzylamino) thiocyanate.
What is the SMILES notation for (benzylamino) thiocyanate?
The canonical SMILES for (benzylamino) thiocyanate is N#CSNCc1ccccc1.
What is the InChIKey of (benzylamino) thiocyanate?
The InChIKey is AFYDWQCYBIVZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,10H,6H2.
What are the key properties of (benzylamino) thiocyanate?
(benzylamino) thiocyanate has a molecular weight of 164.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) thiocyanate is sourced from PubChem (CID 11344191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).