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

C13H16N4OS — CID 103196010

IUPAC2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H16N4OS/c14-11(19)9-3-1-5-15-12(9)17-6-2-4-8-10(17)7-16-13(8)18/h1,3,5,8,10H,2,4,6-7H2,(H2,14,19)(H,16,18)
InChIKeyRCUVQSICBBQYNM-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.43
Rot. Bonds2

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

2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide (PubChem CID 103196010) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
PubChem CID103196010
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C13H16N4OS/c14-11(19)9-3-1-5-15-12(9)17-6-2-4-8-10(17)7-16-13(8)18/h1,3,5,8,10H,2,4,6-7H2,(H2,14,19)(H,16,18)
InChIKeyRCUVQSICBBQYNM-UHFFFAOYSA-N
XLogP0.43
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyrazine-2-carbothioamide
CID 103196049
5-chloro-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196045
2-fluoro-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzenecarbothioamide
CID 103196005
methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate
CID 103197774
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198659
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
3-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridazine-4-carbonitrile
CID 103195560
5-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 103197775
1-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196803
1-(6-hydrazinyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198753

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide?
The IUPAC name of 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide (CID 103196010) is 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide?
The canonical SMILES for 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide is NC(=S)c1cccnc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide?
The InChIKey is RCUVQSICBBQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-11(19)9-3-1-5-15-12(9)17-6-2-4-8-10(17)7-16-13(8)18/h1,3,5,8,10H,2,4,6-7H2,(H2,14,19)(H,16,18).
What are the key properties of 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide?
2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide has a molecular weight of 276.36 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide is sourced from PubChem (CID 103196010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).