2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide

C13H19N3S — CID 114768007

IUPAC2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CC(C)CC2C)n1
InChIInChI=1S/C13H19N3S/c1-8-4-10(3)16(7-8)12-6-11(13(14)17)5-9(2)15-12/h5-6,8,10H,4,7H2,1-3H3,(H2,14,17)
InChIKeyPLMYWZNXWGOBEQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.26
Rot. Bonds2

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

2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide (PubChem CID 114768007) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide
PubChem CID114768007
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(N2CC(C)CC2C)n1
InChIInChI=1S/C13H19N3S/c1-8-4-10(3)16(7-8)12-6-11(13(14)17)5-9(2)15-12/h5-6,8,10H,4,7H2,1-3H3,(H2,14,17)
InChIKeyPLMYWZNXWGOBEQ-UHFFFAOYSA-N
XLogP2.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide?
The IUPAC name of 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide (CID 114768007) is 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide.
What is the SMILES notation for 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide?
The canonical SMILES for 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(N2CC(C)CC2C)n1.
What is the InChIKey of 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide?
The InChIKey is PLMYWZNXWGOBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-8-4-10(3)16(7-8)12-6-11(13(14)17)5-9(2)15-12/h5-6,8,10H,4,7H2,1-3H3,(H2,14,17).
What are the key properties of 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide?
2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide has a molecular weight of 249.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpyrrolidin-1-yl)-6-methylpyridine-4-carbothioamide is sourced from PubChem (CID 114768007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).