2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide

C12H16N4OS — CID 114231755

IUPAC2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide
SMILES[H]/N=C(\N)c1cc2c(nc1SCC(=O)NC)CCC2
InChIInChI=1S/C12H16N4OS/c1-15-10(17)6-18-12-8(11(13)14)5-7-3-2-4-9(7)16-12/h5H,2-4,6H2,1H3,(H3,13,14)(H,15,17)
InChIKeyRPFSRFMISYUUNL-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.69
Rot. Bonds4

About 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide

2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 114231755) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide
PubChem CID114231755
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide
SMILES[H]/N=C(\N)c1cc2c(nc1SCC(=O)NC)CCC2
InChIInChI=1S/C12H16N4OS/c1-15-10(17)6-18-12-8(11(13)14)5-7-3-2-4-9(7)16-12/h5H,2-4,6H2,1H3,(H3,13,14)(H,15,17)
InChIKeyRPFSRFMISYUUNL-UHFFFAOYSA-N
XLogP0.69
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide (CID 114231755) is 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide is [H]/N=C(\N)c1cc2c(nc1SCC(=O)NC)CCC2.
What is the InChIKey of 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is RPFSRFMISYUUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-15-10(17)6-18-12-8(11(13)14)5-7-3-2-4-9(7)16-12/h5H,2-4,6H2,1H3,(H3,13,14)(H,15,17).
What are the key properties of 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide?
2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 264.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamimidoyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 114231755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).