3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide

C11H16N4OS — CID 102781157

IUPAC3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
SMILESCC1CCN(c2nnccc2C(N)=S)C1CO
InChIInChI=1S/C11H16N4OS/c1-7-3-5-15(9(7)6-16)11-8(10(12)17)2-4-13-14-11/h2,4,7,9,16H,3,5-6H2,1H3,(H2,12,17)
InChIKeyMTZCJVXEYVUNKI-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.32
Rot. Bonds3

About 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide

3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide (PubChem CID 102781157) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
PubChem CID102781157
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide
SMILESCC1CCN(c2nnccc2C(N)=S)C1CO
InChIInChI=1S/C11H16N4OS/c1-7-3-5-15(9(7)6-16)11-8(10(12)17)2-4-13-14-11/h2,4,7,9,16H,3,5-6H2,1H3,(H2,12,17)
InChIKeyMTZCJVXEYVUNKI-UHFFFAOYSA-N
XLogP0.32
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.32
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

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 102786999
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5,6-dimethylpyridazine-4-carbothioamide
CID 102781113
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
CID 102781102
3-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 102781599
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzenecarbothioamide
CID 102781119
3-(2-ethyl-3-oxopiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511882
[(2S,3R)-1-(3-fluoro-2-pyridinyl)-3-methylpyrrolidin-2-yl]methanol
CID 129413727
[1-[4-(hydroxymethyl)-3-pyridinyl]-3-methylpyrrolidin-2-yl]methanol
CID 102787683
[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80512243
[1-(2-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777296
[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102787035

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide (CID 102781157) is 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide is CC1CCN(c2nnccc2C(N)=S)C1CO.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide?
The InChIKey is MTZCJVXEYVUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-3-5-15(9(7)6-16)11-8(10(12)17)2-4-13-14-11/h2,4,7,9,16H,3,5-6H2,1H3,(H2,12,17).
What are the key properties of 3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide?
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pyridazine-4-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.32, 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]pyridazine-4-carbothioamide is sourced from PubChem (CID 102781157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).