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

C11H16N4OS — CID 80511706

IUPAC3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCC1CCOCC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-1-4-14-15-11(9)13-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H2,12,17)(H,13,15)
InChIKeyCYXYHEBCGCYKFG-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.95
Rot. Bonds4

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

3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide (PubChem CID 80511706) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
PubChem CID80511706
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide
SMILESNC(=S)c1ccnnc1NCC1CCOCC1
InChIInChI=1S/C11H16N4OS/c12-10(17)9-1-4-14-15-11(9)13-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H2,12,17)(H,13,15)
InChIKeyCYXYHEBCGCYKFG-UHFFFAOYSA-N
XLogP0.95
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide?
The IUPAC name of 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide (CID 80511706) is 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide is NC(=S)c1ccnnc1NCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide?
The InChIKey is CYXYHEBCGCYKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c12-10(17)9-1-4-14-15-11(9)13-7-8-2-5-16-6-3-8/h1,4,8H,2-3,5-7H2,(H2,12,17)(H,13,15).
What are the key properties of 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide?
3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).