5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide

C15H24N4OS — CID 80511116

IUPAC5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCCCC2CO)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4OS/c1-3-11-12(4-2)17-18-15(13(11)14(16)21)19-8-6-5-7-10(19)9-20/h10,20H,3-9H2,1-2H3,(H2,16,21)
InChIKeyUHBYADBJHXCAHD-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.59
Rot. Bonds5

About 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide

5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide (PubChem CID 80511116) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide
PubChem CID80511116
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide
SMILESCCc1nnc(N2CCCCC2CO)c(C(N)=S)c1CC
InChIInChI=1S/C15H24N4OS/c1-3-11-12(4-2)17-18-15(13(11)14(16)21)19-8-6-5-7-10(19)9-20/h10,20H,3-9H2,1-2H3,(H2,16,21)
InChIKeyUHBYADBJHXCAHD-UHFFFAOYSA-N
XLogP1.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(1,2,4-triazol-1-yl)pyridazine-4-carbothioamide
CID 80511661
5,6-diethyl-3-(3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80512275
5,6-diethyl-3-(thian-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80595351
5-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634835
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634846
5,6-diethyl-3-(2-methylimidazol-1-yl)pyridazine-4-carbothioamide
CID 80511813
5,6-diethyl-3-(oxolan-2-ylmethylamino)pyridazine-4-carbothioamide
CID 80512337
3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
CID 80511539
2-chloro-6-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 62495647
3-(2-propylpiperidin-1-yl)pyrazine-2-carbothioamide
CID 83055369
[1-(3,5-diamino-2-pyridinyl)piperidin-2-yl]methanol
CID 23064302
[5,6-diethyl-3-(3-ethylmorpholin-4-yl)pyridazin-4-yl]methanamine
CID 80507375

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide (CID 80511116) is 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide is CCc1nnc(N2CCCCC2CO)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide?
The InChIKey is UHBYADBJHXCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-3-11-12(4-2)17-18-15(13(11)14(16)21)19-8-6-5-7-10(19)9-20/h10,20H,3-9H2,1-2H3,(H2,16,21).
What are the key properties of 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide?
5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[2-(hydroxymethyl)piperidin-1-yl]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).