2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one

C14H20N4O2S — CID 82443714

IUPAC2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
SMILESCCCCn1nc(C(C)(C)C)cc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-18-12(19)9(11-15-16-13(21)20-11)8-10(17-18)14(2,3)4/h8H,5-7H2,1-4H3,(H,16,21)
InChIKeyPZOYJVYOWYIUQB-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.05
Rot. Bonds4

About 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one

2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one (PubChem CID 82443714) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
PubChem CID82443714
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
SMILESCCCCn1nc(C(C)(C)C)cc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C14H20N4O2S/c1-5-6-7-18-12(19)9(11-15-16-13(21)20-11)8-10(17-18)14(2,3)4/h8H,5-7H2,1-4H3,(H,16,21)
InChIKeyPZOYJVYOWYIUQB-UHFFFAOYSA-N
XLogP3.05
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
CID 82443294
5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006767
2-butyl-6-tert-butyl-3-oxopyridazine-4-carbonyl chloride
CID 82443711
1-propyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523132
4-(2-amino-1,3-thiazol-4-yl)-6-tert-butyl-2-propylpyridazin-3-one
CID 82443633
6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82523649
6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443668
5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006789
4-(2-amino-1,3-thiazol-4-yl)-6-tert-butyl-2-ethylpyridazin-3-one
CID 82443590
2-butyl-4-(2-hydroxypropan-2-yl)-6-(4-methylphenyl)pyridazin-3-one
CID 82447051
1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82527091
6-tert-butyl-2-ethyl-4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]pyridazin-3-one
CID 82443589

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The IUPAC name of 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one (CID 82443714) is 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one.
What is the SMILES notation for 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The canonical SMILES for 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one is CCCCn1nc(C(C)(C)C)cc(-c2n[nH]c(=S)o2)c1=O.
What is the InChIKey of 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The InChIKey is PZOYJVYOWYIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-6-7-18-12(19)9(11-15-16-13(21)20-11)8-10(17-18)14(2,3)4/h8H,5-7H2,1-4H3,(H,16,21).
What are the key properties of 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one has a molecular weight of 308.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one is sourced from PubChem (CID 82443714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).