6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide

C13H17N5OS — CID 79095931

IUPAC6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C13H17N5OS/c1-8-2-3-10(11(14)20)12(16-8)17-4-5-18-9(7-17)6-15-13(18)19/h2-3,9H,4-7H2,1H3,(H2,14,20)(H,15,19)
InChIKeyJUMRUQRSZCKLTQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.24
Rot. Bonds2

About 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide

6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide (PubChem CID 79095931) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide
PubChem CID79095931
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(N2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C13H17N5OS/c1-8-2-3-10(11(14)20)12(16-8)17-4-5-18-9(7-17)6-15-13(18)19/h2-3,9H,4-7H2,1H3,(H2,14,20)(H,15,19)
InChIKeyJUMRUQRSZCKLTQ-UHFFFAOYSA-N
XLogP0.24
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-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-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The IUPAC name of 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide (CID 79095931) is 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The canonical SMILES for 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(N2CCN3C(=O)NCC3C2)n1.
What is the InChIKey of 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide?
The InChIKey is JUMRUQRSZCKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-8-2-3-10(11(14)20)12(16-8)17-4-5-18-9(7-17)6-15-13(18)19/h2-3,9H,4-7H2,1H3,(H2,14,20)(H,15,19).
What are the key properties of 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide?
6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 79095931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).