[4-(methylamino)phenyl] thiocyanate;hydrochloride

C8H9ClN2S — CID 2921744

IUPAC[4-(methylamino)phenyl] thiocyanate;hydrochloride
SMILESCNc1ccc(SC#N)cc1.Cl
InChIInChI=1S/C8H8N2S.ClH/c1-10-7-2-4-8(5-3-7)11-6-9;/h2-5,10H,1H3;1H
InChIKeyPDIPRJJTIVTNEW-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.72
Rot. Bonds2

About [4-(methylamino)phenyl] thiocyanate;hydrochloride

[4-(methylamino)phenyl] thiocyanate;hydrochloride (PubChem CID 2921744) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is [4-(methylamino)phenyl] thiocyanate;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)phenyl] thiocyanate;hydrochloride
PubChem CID2921744
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name[4-(methylamino)phenyl] thiocyanate;hydrochloride
SMILESCNc1ccc(SC#N)cc1.Cl
InChIInChI=1S/C8H8N2S.ClH/c1-10-7-2-4-8(5-3-7)11-6-9;/h2-5,10H,1H3;1H
InChIKeyPDIPRJJTIVTNEW-UHFFFAOYSA-N
XLogP2.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(methylamino)phenyl] thiocyanate;hydrochloride 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-(methylamino)phenyl] thiocyanate;hydrochloride?
The IUPAC name of [4-(methylamino)phenyl] thiocyanate;hydrochloride (CID 2921744) is [4-(methylamino)phenyl] thiocyanate;hydrochloride.
What is the SMILES notation for [4-(methylamino)phenyl] thiocyanate;hydrochloride?
The canonical SMILES for [4-(methylamino)phenyl] thiocyanate;hydrochloride is CNc1ccc(SC#N)cc1.Cl.
What is the InChIKey of [4-(methylamino)phenyl] thiocyanate;hydrochloride?
The InChIKey is PDIPRJJTIVTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S.ClH/c1-10-7-2-4-8(5-3-7)11-6-9;/h2-5,10H,1H3;1H.
What are the key properties of [4-(methylamino)phenyl] thiocyanate;hydrochloride?
[4-(methylamino)phenyl] thiocyanate;hydrochloride has a molecular weight of 200.69 g/mol, XLogP of 2.72, 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;hydrochloride is sourced from PubChem (CID 2921744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).