3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide

C13H20N4OS — CID 102781113

IUPAC3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC(C)C2CO)c(C(N)=S)c1C
InChIInChI=1S/C13H20N4OS/c1-7-4-5-17(10(7)6-18)13-11(12(14)19)8(2)9(3)15-16-13/h7,10,18H,4-6H2,1-3H3,(H2,14,19)
InChIKeyDHQHUSSNKCSIGN-UHFFFAOYSA-N
MW280.40 g/mol
LogP0.93
Rot. Bonds3

About 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 102781113) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID102781113
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(N2CCC(C)C2CO)c(C(N)=S)c1C
InChIInChI=1S/C13H20N4OS/c1-7-4-5-17(10(7)6-18)13-11(12(14)19)8(2)9(3)15-16-13/h7,10,18H,4-6H2,1-3H3,(H2,14,19)
InChIKeyDHQHUSSNKCSIGN-UHFFFAOYSA-N
XLogP0.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carboximidamide
CID 102781482
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 82747575
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
CID 102781157
5,6-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)pyridazine-4-carbothioamide
CID 114593343
5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide
CID 79928245
3-(4,4-dimethylpiperidin-1-yl)-5,6-dimethylpyridazine-4-carbothioamide
CID 55156899
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 114536982
5,6-dimethyl-3-thiomorpholin-4-ylpyridazine-4-carbothioamide
CID 61097477
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 102786999
[1-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]-3-methylpyrrolidin-2-yl]methanol
CID 102789860
[1-(2-amino-5-bromopyrimidin-4-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102789914
N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboximidamide
CID 102781359

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide (CID 102781113) is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(N2CCC(C)C2CO)c(C(N)=S)c1C.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is DHQHUSSNKCSIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-7-4-5-17(10(7)6-18)13-11(12(14)19)8(2)9(3)15-16-13/h7,10,18H,4-6H2,1-3H3,(H2,14,19).
What are the key properties of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide?
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 280.40 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 102781113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).