6,7-dihydropyridazino[1,6-a]azepine-7-thiol

C9H10N2S — CID 163600458

IUPAC6,7-dihydropyridazino[1,6-a]azepine-7-thiol
SMILESSC1C=CN2N=CC=CC2=CC1
InChIInChI=1S/C9H10N2S/c12-9-4-3-8-2-1-6-10-11(8)7-5-9/h1-3,5-7,9,12H,4H2
InChIKeyGXDUWXNPFVIUKJ-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.94
Rot. Bonds

About 6,7-dihydropyridazino[1,6-a]azepine-7-thiol

6,7-dihydropyridazino[1,6-a]azepine-7-thiol (PubChem CID 163600458) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 6,7-dihydropyridazino[1,6-a]azepine-7-thiol.

Molecular Properties

Compound Name6,7-dihydropyridazino[1,6-a]azepine-7-thiol
PubChem CID163600458
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name6,7-dihydropyridazino[1,6-a]azepine-7-thiol
SMILESSC1C=CN2N=CC=CC2=CC1
InChIInChI=1S/C9H10N2S/c12-9-4-3-8-2-1-6-10-11(8)7-5-9/h1-3,5-7,9,12H,4H2
InChIKeyGXDUWXNPFVIUKJ-UHFFFAOYSA-N
XLogP1.94
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-pyrido[1,2-b]pyridazine-4-thiol
CID 142909389

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydropyridazino[1,6-a]azepine-7-thiol?
The IUPAC name of 6,7-dihydropyridazino[1,6-a]azepine-7-thiol (CID 163600458) is 6,7-dihydropyridazino[1,6-a]azepine-7-thiol.
What is the SMILES notation for 6,7-dihydropyridazino[1,6-a]azepine-7-thiol?
The canonical SMILES for 6,7-dihydropyridazino[1,6-a]azepine-7-thiol is SC1C=CN2N=CC=CC2=CC1.
What is the InChIKey of 6,7-dihydropyridazino[1,6-a]azepine-7-thiol?
The InChIKey is GXDUWXNPFVIUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c12-9-4-3-8-2-1-6-10-11(8)7-5-9/h1-3,5-7,9,12H,4H2.
What are the key properties of 6,7-dihydropyridazino[1,6-a]azepine-7-thiol?
6,7-dihydropyridazino[1,6-a]azepine-7-thiol has a molecular weight of 178.26 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydropyridazino[1,6-a]azepine-7-thiol is sourced from PubChem (CID 163600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).