3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide

C13H20N4S — CID 80510774

IUPAC3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1CCCC(Nc2nnccc2C(N)=S)C1C
InChIInChI=1S/C13H20N4S/c1-8-4-3-5-11(9(8)2)16-13-10(12(14)18)6-7-15-17-13/h6-9,11H,3-5H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyOXKSBEGXPKWLBU-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.35
Rot. Bonds3

About 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide

3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (PubChem CID 80510774) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
PubChem CID80510774
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1CCCC(Nc2nnccc2C(N)=S)C1C
InChIInChI=1S/C13H20N4S/c1-8-4-3-5-11(9(8)2)16-13-10(12(14)18)6-7-15-17-13/h6-9,11H,3-5H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyOXKSBEGXPKWLBU-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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Related Compounds

3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511571
3-[(2-methylcyclohexyl)amino]pyridazine-4-carboxylic acid
CID 80517843
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511658
2-[(2-methylcyclopentyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877316
6-[(2,3-dimethylcyclohexyl)amino]pyridazine-3-carboxamide
CID 79771125
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-(dicyclopropylmethylamino)pyridazine-4-carbothioamide
CID 80511090
3-bromo-N-(2,3-dimethylcyclohexyl)-4-methylpyridin-2-amine
CID 106875451
5-[(2,3-dimethylcyclohexyl)amino]-2,4-difluorobenzamide
CID 64761802
2-[(2-methylcyclohexyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63519220
5-bromo-4-N-(2,3-dimethylcyclohexyl)pyrimidine-4,6-diamine
CID 114071933

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (CID 80510774) is 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is CC1CCCC(Nc2nnccc2C(N)=S)C1C.
What is the InChIKey of 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The InChIKey is OXKSBEGXPKWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-8-4-3-5-11(9(8)2)16-13-10(12(14)18)6-7-15-17-13/h6-9,11H,3-5H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
3-[(2,3-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-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80510774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).