3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C10H15N3O2S — CID 60775995

IUPAC3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCSCC2)=NN1
InChIInChI=1S/C10H15N3O2S/c14-9-3-2-8(11-12-9)10(15)13-4-1-6-16-7-5-13/h1-7H2,(H,12,14)
InChIKeyOHZGOJSQTZHHAW-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.22
Rot. Bonds1

About 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 60775995) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID60775995
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCCSCC2)=NN1
InChIInChI=1S/C10H15N3O2S/c14-9-3-2-8(11-12-9)10(15)13-4-1-6-16-7-5-13/h1-7H2,(H,12,14)
InChIKeyOHZGOJSQTZHHAW-UHFFFAOYSA-N
XLogP0.22
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 60775995) is 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCCSCC2)=NN1.
What is the InChIKey of 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is OHZGOJSQTZHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-9-3-2-8(11-12-9)10(15)13-4-1-6-16-7-5-13/h1-7H2,(H,12,14).
What are the key properties of 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 241.32 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-thiazepane-4-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 60775995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).