6,7-dimethoxy-2H-isoquinoline-1-thione

C11H11NO2S — CID 106535905

IUPAC6,7-dimethoxy-2H-isoquinoline-1-thione
SMILESCOc1cc2cc[nH]c(=S)c2cc1OC
InChIInChI=1S/C11H11NO2S/c1-13-9-5-7-3-4-12-11(15)8(7)6-10(9)14-2/h3-6H,1-2H3,(H,12,15)
InChIKeyMSGUPASNOKINBN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.91
Rot. Bonds2

About 6,7-dimethoxy-2H-isoquinoline-1-thione

6,7-dimethoxy-2H-isoquinoline-1-thione (PubChem CID 106535905) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 6,7-dimethoxy-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name6,7-dimethoxy-2H-isoquinoline-1-thione
PubChem CID106535905
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name6,7-dimethoxy-2H-isoquinoline-1-thione
SMILESCOc1cc2cc[nH]c(=S)c2cc1OC
InChIInChI=1S/C11H11NO2S/c1-13-9-5-7-3-4-12-11(15)8(7)6-10(9)14-2/h3-6H,1-2H3,(H,12,15)
InChIKeyMSGUPASNOKINBN-UHFFFAOYSA-N
XLogP2.91
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2H-isoquinoline-1-thione?
The IUPAC name of 6,7-dimethoxy-2H-isoquinoline-1-thione (CID 106535905) is 6,7-dimethoxy-2H-isoquinoline-1-thione.
What is the SMILES notation for 6,7-dimethoxy-2H-isoquinoline-1-thione?
The canonical SMILES for 6,7-dimethoxy-2H-isoquinoline-1-thione is COc1cc2cc[nH]c(=S)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2H-isoquinoline-1-thione?
The InChIKey is MSGUPASNOKINBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-13-9-5-7-3-4-12-11(15)8(7)6-10(9)14-2/h3-6H,1-2H3,(H,12,15).
What are the key properties of 6,7-dimethoxy-2H-isoquinoline-1-thione?
6,7-dimethoxy-2H-isoquinoline-1-thione has a molecular weight of 221.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2H-isoquinoline-1-thione is sourced from PubChem (CID 106535905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).