3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide

C12H15N5OS — CID 103196049

About 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide

3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide (PubChem CID 103196049) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

• Compound Name: 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
• PubChem CID: 103196049
• Molecular Formula: C12H15N5OS
• Molecular Weight: 277.35 g/mol
• Exact Mass: 277.10
• IUPAC Name: 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
• SMILES: NC(=S)c1nccnc1N1CCCC2C(=O)NCC21
• InChI: InChI=1S/C12H15N5OS/c13-10(19)9-11(15-4-3-14-9)17-5-1-2-7-8(17)6-16-12(7)18/h3-4,7-8H,1-2,5-6H2,(H2,13,19)(H,16,18)
• InChIKey: HHBLHESSUFAOJI-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	277.35
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide?

The IUPAC name of 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide (CID 103196049) is 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide.

What is the SMILES notation for 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide?

The canonical SMILES for 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide is NC(=S)c1nccnc1N1CCCC2C(=O)NCC21.

What is the InChIKey of 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide?

The InChIKey is HHBLHESSUFAOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c13-10(19)9-11(15-4-3-14-9)17-5-1-2-7-8(17)6-16-12(7)18/h3-4,7-8H,1-2,5-6H2,(H2,13,19)(H,16,18).

What are the key properties of 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide?

3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 103196049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).