1-amino-2H-isoquinoline-3-thione

C9H8N2S — CID 86277548

IUPAC1-amino-2H-isoquinoline-3-thione
SMILESNc1[nH]c(=S)cc2ccccc12
InChIInChI=1S/C9H8N2S/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H3,10,11,12)
InChIKeyRUCVKXBEOMOYNL-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.48
Rot. Bonds

About 1-amino-2H-isoquinoline-3-thione

1-amino-2H-isoquinoline-3-thione (PubChem CID 86277548) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1-amino-2H-isoquinoline-3-thione.

Molecular Properties

Compound Name1-amino-2H-isoquinoline-3-thione
PubChem CID86277548
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC Name1-amino-2H-isoquinoline-3-thione
SMILESNc1[nH]c(=S)cc2ccccc12
InChIInChI=1S/C9H8N2S/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H3,10,11,12)
InChIKeyRUCVKXBEOMOYNL-UHFFFAOYSA-N
XLogP2.48
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-amino-2H-isoquinoline-3-thione?
The IUPAC name of 1-amino-2H-isoquinoline-3-thione (CID 86277548) is 1-amino-2H-isoquinoline-3-thione.
What is the SMILES notation for 1-amino-2H-isoquinoline-3-thione?
The canonical SMILES for 1-amino-2H-isoquinoline-3-thione is Nc1[nH]c(=S)cc2ccccc12.
What is the InChIKey of 1-amino-2H-isoquinoline-3-thione?
The InChIKey is RUCVKXBEOMOYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H3,10,11,12).
What are the key properties of 1-amino-2H-isoquinoline-3-thione?
1-amino-2H-isoquinoline-3-thione has a molecular weight of 176.24 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2H-isoquinoline-3-thione is sourced from PubChem (CID 86277548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).