6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide

C16H24N4S — CID 79921499

IUPAC6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CC3CCCCN3CC2C)n1
InChIInChI=1S/C16H24N4S/c1-11-6-7-14(15(17)21)16(18-11)20-10-13-5-3-4-8-19(13)9-12(20)2/h6-7,12-13H,3-5,8-10H2,1-2H3,(H2,17,21)
InChIKeyZWTFTLWYHLJISM-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.09
Rot. Bonds2

About 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide

6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide (PubChem CID 79921499) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide
PubChem CID79921499
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CC3CCCCN3CC2C)n1
InChIInChI=1S/C16H24N4S/c1-11-6-7-14(15(17)21)16(18-11)20-10-13-5-3-4-8-19(13)9-12(20)2/h6-7,12-13H,3-5,8-10H2,1-2H3,(H2,17,21)
InChIKeyZWTFTLWYHLJISM-UHFFFAOYSA-N
XLogP2.09
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-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 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide (CID 79921499) is 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(N2CC3CCCCN3CC2C)n1.
What is the InChIKey of 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide?
The InChIKey is ZWTFTLWYHLJISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-11-6-7-14(15(17)21)16(18-11)20-10-13-5-3-4-8-19(13)9-12(20)2/h6-7,12-13H,3-5,8-10H2,1-2H3,(H2,17,21).
What are the key properties of 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide?
6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 79921499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).