(4-amino-3-methoxyphenyl) thiocyanate

C8H8N2OS — CID 4622695

IUPAC(4-amino-3-methoxyphenyl) thiocyanate
SMILESCOc1cc(SC#N)ccc1N
InChIInChI=1S/C8H8N2OS/c1-11-8-4-6(12-5-9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeyZCZSEMZIAKTBGZ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.85
Rot. Bonds2

About (4-amino-3-methoxyphenyl) thiocyanate

(4-amino-3-methoxyphenyl) thiocyanate (PubChem CID 4622695) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl) thiocyanate
PubChem CID4622695
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name(4-amino-3-methoxyphenyl) thiocyanate
SMILESCOc1cc(SC#N)ccc1N
InChIInChI=1S/C8H8N2OS/c1-11-8-4-6(12-5-9)2-3-7(8)10/h2-4H,10H2,1H3
InChIKeyZCZSEMZIAKTBGZ-UHFFFAOYSA-N
XLogP1.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.85
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-3-methoxyphenyl) 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-3-methoxyphenyl) thiocyanate?
The IUPAC name of (4-amino-3-methoxyphenyl) thiocyanate (CID 4622695) is (4-amino-3-methoxyphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3-methoxyphenyl) thiocyanate?
The canonical SMILES for (4-amino-3-methoxyphenyl) thiocyanate is COc1cc(SC#N)ccc1N.
What is the InChIKey of (4-amino-3-methoxyphenyl) thiocyanate?
The InChIKey is ZCZSEMZIAKTBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c1-11-8-4-6(12-5-9)2-3-7(8)10/h2-4H,10H2,1H3.
What are the key properties of (4-amino-3-methoxyphenyl) thiocyanate?
(4-amino-3-methoxyphenyl) thiocyanate has a molecular weight of 180.23 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl) thiocyanate is sourced from PubChem (CID 4622695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).