3-(oxan-4-yloxy)pyridazine-4-carbothioamide

C10H13N3O2S — CID 80512432

IUPAC3-(oxan-4-yloxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1OC1CCOCC1
InChIInChI=1S/C10H13N3O2S/c11-9(16)8-1-4-12-13-10(8)15-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)
InChIKeyIFZONLISKCUAOU-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.67
Rot. Bonds3

About 3-(oxan-4-yloxy)pyridazine-4-carbothioamide

3-(oxan-4-yloxy)pyridazine-4-carbothioamide (PubChem CID 80512432) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(oxan-4-yloxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(oxan-4-yloxy)pyridazine-4-carbothioamide
PubChem CID80512432
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-(oxan-4-yloxy)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1OC1CCOCC1
InChIInChI=1S/C10H13N3O2S/c11-9(16)8-1-4-12-13-10(8)15-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16)
InChIKeyIFZONLISKCUAOU-UHFFFAOYSA-N
XLogP0.67
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyloxypyridine-3-carbothioamide
CID 24707361
3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
CID 80511706
3-(2-cyclopropylethoxy)pyridazine-4-carbothioamide
CID 106201688
3-(cyclopentylmethoxy)pyridazine-4-carbothioamide
CID 80512708
3-(oxolan-3-yloxy)pyrazine-2-carbothioamide
CID 63558437
3-(oxan-4-yloxy)benzenecarbothioamide
CID 63936632
3-(oxolan-3-ylmethylamino)pyridazine-4-carbothioamide
CID 80511281
3-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 113269693
3-(3-methoxypropoxy)pyridazine-4-carbothioamide
CID 80512547
3-(2-methylbutan-2-yloxy)pyridazine-4-carbothioamide
CID 80512855
2-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 124585246
2-(2,6-dimethyloxan-4-yl)oxypyridine-3-carbothioamide
CID 113369171

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yloxy)pyridazine-4-carbothioamide?
The IUPAC name of 3-(oxan-4-yloxy)pyridazine-4-carbothioamide (CID 80512432) is 3-(oxan-4-yloxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(oxan-4-yloxy)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(oxan-4-yloxy)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1OC1CCOCC1.
What is the InChIKey of 3-(oxan-4-yloxy)pyridazine-4-carbothioamide?
The InChIKey is IFZONLISKCUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-9(16)8-1-4-12-13-10(8)15-7-2-5-14-6-3-7/h1,4,7H,2-3,5-6H2,(H2,11,16).
What are the key properties of 3-(oxan-4-yloxy)pyridazine-4-carbothioamide?
3-(oxan-4-yloxy)pyridazine-4-carbothioamide has a molecular weight of 239.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yloxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 80512432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).