4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide

C12H20N4S — CID 81060049

IUPAC4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NCCN(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H20N4S/c1-8-7-10(14-5-6-16(3)4)11(12(13)17)9(2)15-8/h7H,5-6H2,1-4H3,(H2,13,17)(H,14,15)
InChIKeyRMJSXLXBVLCSSQ-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide

4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81060049) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81060049
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(NCCN(C)C)c(C(N)=S)c(C)n1
InChIInChI=1S/C12H20N4S/c1-8-7-10(14-5-6-16(3)4)11(12(13)17)9(2)15-8/h7H,5-6H2,1-4H3,(H2,13,17)(H,14,15)
InChIKeyRMJSXLXBVLCSSQ-UHFFFAOYSA-N
XLogP1.31
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide (CID 81060049) is 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(NCCN(C)C)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is RMJSXLXBVLCSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-8-7-10(14-5-6-16(3)4)11(12(13)17)9(2)15-8/h7H,5-6H2,1-4H3,(H2,13,17)(H,14,15).
What are the key properties of 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide?
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81060049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).