4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide

C13H19N3OS — CID 112625491

IUPAC4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N2CCC(CO)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-8-5-11(12(13(14)18)9(2)15-8)16-4-3-10(6-16)7-17/h5,10,17H,3-4,6-7H2,1-2H3,(H2,14,18)
InChIKeyPIZJKDCWRJKDJB-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.15
Rot. Bonds3

About 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide

4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 112625491) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID112625491
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(N2CCC(CO)C2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H19N3OS/c1-8-5-11(12(13(14)18)9(2)15-8)16-4-3-10(6-16)7-17/h5,10,17H,3-4,6-7H2,1-2H3,(H2,14,18)
InChIKeyPIZJKDCWRJKDJB-UHFFFAOYSA-N
XLogP1.15
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide (CID 112625491) is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(N2CCC(CO)C2)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is PIZJKDCWRJKDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8-5-11(12(13(14)18)9(2)15-8)16-4-3-10(6-16)7-17/h5,10,17H,3-4,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide?
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 112625491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).