2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide

C13H19N3O2S — CID 103533673

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide
SMILESCOC1CN(c2nc(C)ccc2C(N)=S)CC1OC
InChIInChI=1S/C13H19N3O2S/c1-8-4-5-9(12(14)19)13(15-8)16-6-10(17-2)11(7-16)18-3/h4-5,10-11H,6-7H2,1-3H3,(H2,14,19)
InChIKeyQOXUNFVAZHYDGB-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.87
Rot. Bonds4

About 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide

2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide (PubChem CID 103533673) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide
PubChem CID103533673
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide
SMILESCOC1CN(c2nc(C)ccc2C(N)=S)CC1OC
InChIInChI=1S/C13H19N3O2S/c1-8-4-5-9(12(14)19)13(15-8)16-6-10(17-2)11(7-16)18-3/h4-5,10-11H,6-7H2,1-3H3,(H2,14,19)
InChIKeyQOXUNFVAZHYDGB-UHFFFAOYSA-N
XLogP0.87
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide (CID 103533673) is 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide is COC1CN(c2nc(C)ccc2C(N)=S)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide?
The InChIKey is QOXUNFVAZHYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-4-5-9(12(14)19)13(15-8)16-6-10(17-2)11(7-16)18-3/h4-5,10-11H,6-7H2,1-3H3,(H2,14,19).
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide?
2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide has a molecular weight of 281.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 103533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).