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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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione
CID 22951185
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine
CID 142093152
2-chloro-5-(iodomethyl)pyridine
CID 11149463
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-thiophene-5-thione
CID 87207702
2-[(6-chloro-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-5-amine;methanamine
CID 142093151
N-[2-(6-chloro-3-pyridinyl)ethyl]methanimine
CID 174856030
N-[(6-chloro-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 125422336
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
2-chloro-5-[(6-methoxy-3-pyridinyl)methyl]pyridine
CID 139512366
2-chloro-5-(chloromethyl)pyridine;pyridine
CID 90098666
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-chloro-5-(methoxymethyl)pyridine
CID 19010921

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).