2,3a,4,5,6,7-hexahydroindazole-3-thione

C7H10N2S — CID 20788120

IUPAC2,3a,4,5,6,7-hexahydroindazole-3-thione
SMILESS=C1NN=C2CCCCC12
InChIInChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)
InChIKeyOJOLMCYIXJLEEM-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.46
Rot. Bonds

About 2,3a,4,5,6,7-hexahydroindazole-3-thione

2,3a,4,5,6,7-hexahydroindazole-3-thione (PubChem CID 20788120) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2,3a,4,5,6,7-hexahydroindazole-3-thione.

Molecular Properties

Compound Name2,3a,4,5,6,7-hexahydroindazole-3-thione
PubChem CID20788120
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2,3a,4,5,6,7-hexahydroindazole-3-thione
SMILESS=C1NN=C2CCCCC12
InChIInChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10)
InChIKeyOJOLMCYIXJLEEM-UHFFFAOYSA-N
XLogP1.46
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 2,3a,4,5,6,7-hexahydroindazole-3-thione?
The IUPAC name of 2,3a,4,5,6,7-hexahydroindazole-3-thione (CID 20788120) is 2,3a,4,5,6,7-hexahydroindazole-3-thione.
What is the SMILES notation for 2,3a,4,5,6,7-hexahydroindazole-3-thione?
The canonical SMILES for 2,3a,4,5,6,7-hexahydroindazole-3-thione is S=C1NN=C2CCCCC12.
What is the InChIKey of 2,3a,4,5,6,7-hexahydroindazole-3-thione?
The InChIKey is OJOLMCYIXJLEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c10-7-5-3-1-2-4-6(5)8-9-7/h5H,1-4H2,(H,9,10).
What are the key properties of 2,3a,4,5,6,7-hexahydroindazole-3-thione?
2,3a,4,5,6,7-hexahydroindazole-3-thione has a molecular weight of 154.24 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3a,4,5,6,7-hexahydroindazole-3-thione is sourced from PubChem (CID 20788120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).