4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione

C10H9ClN2S — CID 18759785

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione
SMILESS=C1NCC=C1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-3,6H,4-5H2,(H,12,14)
InChIKeyHLGJLYRERHFGBS-UHFFFAOYSA-N
MW224.72 g/mol
LogP2.13
Rot. Bonds2

About 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione

4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione (PubChem CID 18759785) has the molecular formula C10H9ClN2S and a molecular weight of 224.72 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione
PubChem CID18759785
Molecular FormulaC10H9ClN2S
Molecular Weight224.72 g/mol
Exact Mass224.02
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione
SMILESS=C1NCC=C1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H9ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-3,6H,4-5H2,(H,12,14)
InChIKeyHLGJLYRERHFGBS-UHFFFAOYSA-N
XLogP2.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione (CID 18759785) is 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione is S=C1NCC=C1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione?
The InChIKey is HLGJLYRERHFGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-3,6H,4-5H2,(H,12,14).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione?
4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione has a molecular weight of 224.72 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione is sourced from PubChem (CID 18759785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).