2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

C13H19N3OS — CID 103533634

IUPAC2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOC1CCN(c2nc(C)cc(C)c2C(N)=S)C1
InChIInChI=1S/C13H19N3OS/c1-8-6-9(2)15-13(11(8)12(14)18)16-5-4-10(7-16)17-3/h6,10H,4-5,7H2,1-3H3,(H2,14,18)
InChIKeyCCDFLSOLBKZNLT-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.56
Rot. Bonds3

About 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide

2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 103533634) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
PubChem CID103533634
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
SMILESCOC1CCN(c2nc(C)cc(C)c2C(N)=S)C1
InChIInChI=1S/C13H19N3OS/c1-8-6-9(2)15-13(11(8)12(14)18)16-5-4-10(7-16)17-3/h6,10H,4-5,7H2,1-3H3,(H2,14,18)
InChIKeyCCDFLSOLBKZNLT-UHFFFAOYSA-N
XLogP1.56
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.56
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

2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
CID 103534314
2-(3-methoxy-4-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 102957969
2-(4-hydroxy-3-methylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 114678636
2-[4-(methoxymethyl)piperidin-1-yl]-4,6-dimethylpyridine-3-carbothioamide
CID 63977859
2-(4,4-dimethylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 62930076
methyl 1-(3-carbamoyl-4,6-dimethyl-2-pyridinyl)pyrrolidine-3-carboxylate
CID 112731118
methyl 1-(3-carbamoyl-4,6-dimethyl-2-pyridinyl)piperidine-3-carboxylate
CID 78920412
2-(4-ethylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 61177677
4,6-dimethyl-2-(2-methylpiperidin-1-yl)pyridine-3-carbothioamide
CID 61177475
2-(4-hydroxy-4-methylazepan-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 107404636
N'-hydroxy-4-(3-methoxypyrrolidin-1-yl)-2,6-dimethylpyridine-3-carboximidamide
CID 103533946
2-(4-butan-2-ylpiperazin-1-yl)-4,6-dimethylpyridine-3-carbothioamide
CID 62776397

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide (CID 103533634) is 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is COC1CCN(c2nc(C)cc(C)c2C(N)=S)C1.
What is the InChIKey of 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is CCDFLSOLBKZNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-6-9(2)15-13(11(8)12(14)18)16-5-4-10(7-16)17-3/h6,10H,4-5,7H2,1-3H3,(H2,14,18).
What are the key properties of 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide?
2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 103533634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).