1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide

C14H20N4OS — CID 104670482

IUPAC1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide
SMILESCCc1nnc(C)cc1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C14H20N4OS/c1-3-12-11(7-9(2)16-17-12)14(19)18-6-4-5-10(8-18)13(15)20/h7,10H,3-6,8H2,1-2H3,(H2,15,20)
InChIKeyPDBVHKZGHMJAQI-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.49
Rot. Bonds3

About 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide

1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide (PubChem CID 104670482) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide.

Molecular Properties

Compound Name1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide
PubChem CID104670482
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide
SMILESCCc1nnc(C)cc1C(=O)N1CCCC(C(N)=S)C1
InChIInChI=1S/C14H20N4OS/c1-3-12-11(7-9(2)16-17-12)14(19)18-6-4-5-10(8-18)13(15)20/h7,10H,3-6,8H2,1-2H3,(H2,15,20)
InChIKeyPDBVHKZGHMJAQI-UHFFFAOYSA-N
XLogP1.49
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-chloropiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 113439512
(3-aminopyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 113439379
(3-ethyl-6-methylpyridazin-4-yl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104625716
(3-chloropyrrolidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104672468
(3-chloro-4-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 102961338
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117046
(3-amino-5-methylpiperidin-1-yl)-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671650
1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidin-3-one
CID 104670555
(3-ethyl-6-methylpyridazin-4-yl)-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 104625783
[4-(ethylaminomethyl)piperidin-1-yl]-(3-ethyl-6-methylpyridazin-4-yl)methanone
CID 104671661
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 104669654
1-(4-propylthiadiazole-5-carbonyl)piperidine-3-carbothioamide
CID 65205177

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide?
The IUPAC name of 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide (CID 104670482) is 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide.
What is the SMILES notation for 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide?
The canonical SMILES for 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide is CCc1nnc(C)cc1C(=O)N1CCCC(C(N)=S)C1.
What is the InChIKey of 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide?
The InChIKey is PDBVHKZGHMJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-12-11(7-9(2)16-17-12)14(19)18-6-4-5-10(8-18)13(15)20/h7,10H,3-6,8H2,1-2H3,(H2,15,20).
What are the key properties of 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide?
1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide has a molecular weight of 292.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-methylpyridazine-4-carbonyl)piperidine-3-carbothioamide is sourced from PubChem (CID 104670482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).