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

C13H20N4S — CID 80511658

IUPAC3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1(C)CCCCC1Nc1nnccc1C(N)=S
InChIInChI=1S/C13H20N4S/c1-13(2)7-4-3-5-10(13)16-12-9(11(14)18)6-8-15-17-12/h6,8,10H,3-5,7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyGEWQZOPCWBUYQV-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.49
Rot. Bonds3

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

3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (PubChem CID 80511658) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
PubChem CID80511658
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
SMILESCC1(C)CCCCC1Nc1nnccc1C(N)=S
InChIInChI=1S/C13H20N4S/c1-13(2)7-4-3-5-10(13)16-12-9(11(14)18)6-8-15-17-12/h6,8,10H,3-5,7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyGEWQZOPCWBUYQV-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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

2-[(2,2-dimethylcyclohexyl)amino]pyridine-3-carbothioamide
CID 79877924
3-[(2,3-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80510774
3-[(3,5-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide
CID 80511571
3-N-(2,2-dimethylcyclohexyl)pyrazine-2,3-diamine
CID 103753764
N-(2,2-dimethylcyclohexyl)phthalazin-1-amine
CID 79870985
3-[(1-methylsulfanylcyclopentyl)methylamino]pyridazine-4-carbothioamide
CID 114116400
3-[[(1S)-2,2-dimethylcyclopropyl]amino]pyridazine-4-carboxylic acid
CID 124512624
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
2-[(2,2-dimethylcyclohexyl)amino]-6-methylpyridine-3-carboxylic acid
CID 79872245
3-(2,2-dimethylhydrazinyl)pyridazine-4-carbothioamide
CID 83016391
3-(dicyclopropylmethylamino)pyridazine-4-carbothioamide
CID 80511090
3-[(4-methyloxan-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114125561

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide (CID 80511658) is 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is CC1(C)CCCCC1Nc1nnccc1C(N)=S.
What is the InChIKey of 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
The InChIKey is GEWQZOPCWBUYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-13(2)7-4-3-5-10(13)16-12-9(11(14)18)6-8-15-17-12/h6,8,10H,3-5,7H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide?
3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclohexyl)amino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).