3-amino-4,7-dimethoxy-1H-isoindole-1-thiol

C10H12N2O2S — CID 22764164

IUPAC3-amino-4,7-dimethoxy-1H-isoindole-1-thiol
SMILESCOc1ccc(OC)c2c1C(N)=NC2S
InChIInChI=1S/C10H12N2O2S/c1-13-5-3-4-6(14-2)8-7(5)9(11)12-10(8)15/h3-4,10,15H,1-2H3,(H2,11,12)
InChIKeyBVXHRLDPEUULKH-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.35
Rot. Bonds2

About 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol

3-amino-4,7-dimethoxy-1H-isoindole-1-thiol (PubChem CID 22764164) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol.

Molecular Properties

Compound Name3-amino-4,7-dimethoxy-1H-isoindole-1-thiol
PubChem CID22764164
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC Name3-amino-4,7-dimethoxy-1H-isoindole-1-thiol
SMILESCOc1ccc(OC)c2c1C(N)=NC2S
InChIInChI=1S/C10H12N2O2S/c1-13-5-3-4-6(14-2)8-7(5)9(11)12-10(8)15/h3-4,10,15H,1-2H3,(H2,11,12)
InChIKeyBVXHRLDPEUULKH-UHFFFAOYSA-N
XLogP1.35
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol 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 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol?
The IUPAC name of 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol (CID 22764164) is 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol.
What is the SMILES notation for 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol?
The canonical SMILES for 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol is COc1ccc(OC)c2c1C(N)=NC2S.
What is the InChIKey of 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol?
The InChIKey is BVXHRLDPEUULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-13-5-3-4-6(14-2)8-7(5)9(11)12-10(8)15/h3-4,10,15H,1-2H3,(H2,11,12).
What are the key properties of 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol?
3-amino-4,7-dimethoxy-1H-isoindole-1-thiol has a molecular weight of 224.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,7-dimethoxy-1H-isoindole-1-thiol is sourced from PubChem (CID 22764164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).