(4-amino-2-cyanophenyl) thiocyanate

C8H5N3S — CID 19612245

IUPAC(4-amino-2-cyanophenyl) thiocyanate
SMILESN#CSc1ccc(N)cc1C#N
InChIInChI=1S/C8H5N3S/c9-4-6-3-7(11)1-2-8(6)12-5-10/h1-3H,11H2
InChIKeyWSOZPFQIDOZLQJ-UHFFFAOYSA-N
MW175.22 g/mol
LogP1.71
Rot. Bonds1

About (4-amino-2-cyanophenyl) thiocyanate

(4-amino-2-cyanophenyl) thiocyanate (PubChem CID 19612245) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is (4-amino-2-cyanophenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-2-cyanophenyl) thiocyanate
PubChem CID19612245
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name(4-amino-2-cyanophenyl) thiocyanate
SMILESN#CSc1ccc(N)cc1C#N
InChIInChI=1S/C8H5N3S/c9-4-6-3-7(11)1-2-8(6)12-5-10/h1-3H,11H2
InChIKeyWSOZPFQIDOZLQJ-UHFFFAOYSA-N
XLogP1.71
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-amino-2-cyanophenyl) 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 (4-amino-2-cyanophenyl) thiocyanate?
The IUPAC name of (4-amino-2-cyanophenyl) thiocyanate (CID 19612245) is (4-amino-2-cyanophenyl) thiocyanate.
What is the SMILES notation for (4-amino-2-cyanophenyl) thiocyanate?
The canonical SMILES for (4-amino-2-cyanophenyl) thiocyanate is N#CSc1ccc(N)cc1C#N.
What is the InChIKey of (4-amino-2-cyanophenyl) thiocyanate?
The InChIKey is WSOZPFQIDOZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c9-4-6-3-7(11)1-2-8(6)12-5-10/h1-3H,11H2.
What are the key properties of (4-amino-2-cyanophenyl) thiocyanate?
(4-amino-2-cyanophenyl) thiocyanate has a molecular weight of 175.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-cyanophenyl) thiocyanate is sourced from PubChem (CID 19612245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).