1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione

C8H13NS — CID 22751575

IUPAC1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione
SMILESCCC(=S)N1C=CCCC1
InChIInChI=1S/C8H13NS/c1-2-8(10)9-6-4-3-5-7-9/h4,6H,2-3,5,7H2,1H3
InChIKeyAIXNATUZYPLRES-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.33
Rot. Bonds1

About 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione

1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione (PubChem CID 22751575) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione
PubChem CID22751575
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione
SMILESCCC(=S)N1C=CCCC1
InChIInChI=1S/C8H13NS/c1-2-8(10)9-6-4-3-5-7-9/h4,6H,2-3,5,7H2,1H3
InChIKeyAIXNATUZYPLRES-UHFFFAOYSA-N
XLogP2.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione?
The IUPAC name of 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione (CID 22751575) is 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione?
The canonical SMILES for 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione is CCC(=S)N1C=CCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione?
The InChIKey is AIXNATUZYPLRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-8(10)9-6-4-3-5-7-9/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione?
1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione has a molecular weight of 155.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyridin-1-yl)propane-1-thione is sourced from PubChem (CID 22751575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).