5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide

C12H18N4OS — CID 55191265

IUPAC5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NC2CCCOC2)c(C(N)=S)c1C
InChIInChI=1S/C12H18N4OS/c1-7-8(2)15-16-12(10(7)11(13)18)14-9-4-3-5-17-6-9/h9H,3-6H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyAFMIQFKFEANOFN-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.32
Rot. Bonds3

About 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide

5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide (PubChem CID 55191265) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide
PubChem CID55191265
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide
SMILESCc1nnc(NC2CCCOC2)c(C(N)=S)c1C
InChIInChI=1S/C12H18N4OS/c1-7-8(2)15-16-12(10(7)11(13)18)14-9-4-3-5-17-6-9/h9H,3-6H2,1-2H3,(H2,13,18)(H,14,16)
InChIKeyAFMIQFKFEANOFN-UHFFFAOYSA-N
XLogP1.32
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.32
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 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide (CID 55191265) is 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide is Cc1nnc(NC2CCCOC2)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide?
The InChIKey is AFMIQFKFEANOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-7-8(2)15-16-12(10(7)11(13)18)14-9-4-3-5-17-6-9/h9H,3-6H2,1-2H3,(H2,13,18)(H,14,16).
What are the key properties of 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(oxan-3-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 55191265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).