3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione

C10H11ClN2S — CID 22951185

IUPAC3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione
SMILESS=C1NCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-2,6,8H,3-5H2,(H,12,14)
InChIKeyAAFHBPAIEDHLMU-UHFFFAOYSA-N
MW226.73 g/mol
LogP2.21
Rot. Bonds2

About 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione

3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione (PubChem CID 22951185) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione
PubChem CID22951185
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione
SMILESS=C1NCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-2,6,8H,3-5H2,(H,12,14)
InChIKeyAAFHBPAIEDHLMU-UHFFFAOYSA-N
XLogP2.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 52.21
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]-1-methylpyrrolidin-2-one
CID 18759786
4-[(6-chloro-3-pyridinyl)methyl]-1,2-dihydropyrrole-5-thione
CID 18759785
1,3,5-tris[(6-chloro-3-pyridinyl)methyl]triazinane
CID 87655819
2-chloro-5-(piperidin-4-ylsulfonylmethyl)pyridine
CID 71639933
N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515
2-chloro-5-(pyrrolidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639976
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
CID 118003444
2-chloro-5-(piperidin-2-ylmethylsulfanylmethyl)pyridine;hydrochloride
CID 71639974
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252
2-chloro-5-(iodomethyl)pyridine
CID 11149463
3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784501
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione (CID 22951185) is 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione is S=C1NCCC1Cc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione?
The InChIKey is AAFHBPAIEDHLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c11-9-2-1-7(6-13-9)5-8-3-4-12-10(8)14/h1-2,6,8H,3-5H2,(H,12,14).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione?
3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione has a molecular weight of 226.73 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]pyrrolidine-2-thione is sourced from PubChem (CID 22951185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).