3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide

C13H20N4S — CID 80511571

IUPAC3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1CC(C)CC(Nc2nnccc2C(N)=S)C1
InChIInChI=1S/C13H20N4S/c1-8-5-9(2)7-10(6-8)16-13-11(12(14)18)3-4-15-17-13/h3-4,8-10H,5-7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyCADXBIBXUYXUBX-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.35
Rot. Bonds3

About 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide

3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511571) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
PubChem CID80511571
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1CC(C)CC(Nc2nnccc2C(N)=S)C1
InChIInChI=1S/C13H20N4S/c1-8-5-9(2)7-10(6-8)16-13-11(12(14)18)3-4-15-17-13/h3-4,8-10H,5-7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyCADXBIBXUYXUBX-UHFFFAOYSA-N
XLogP2.35
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (CID 80511571) is 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is CC1CC(C)CC(Nc2nnccc2C(N)=S)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The InChIKey is CADXBIBXUYXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-8-5-9(2)7-10(6-8)16-13-11(12(14)18)3-4-15-17-13/h3-4,8-10H,5-7H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).