3-methyl-4,5-dihydro-3H-pyridine-2-thione

C6H9NS — CID 57250927

IUPAC3-methyl-4,5-dihydro-3H-pyridine-2-thione
SMILESCC1CCC=NC1=S
InChIInChI=1S/C6H9NS/c1-5-3-2-4-7-6(5)8/h4-5H,2-3H2,1H3
InChIKeyRTMDJFDOSOTWRS-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.81
Rot. Bonds

About 3-methyl-4,5-dihydro-3H-pyridine-2-thione

3-methyl-4,5-dihydro-3H-pyridine-2-thione (PubChem CID 57250927) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-3H-pyridine-2-thione.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-3H-pyridine-2-thione
PubChem CID57250927
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methyl-4,5-dihydro-3H-pyridine-2-thione
SMILESCC1CCC=NC1=S
InChIInChI=1S/C6H9NS/c1-5-3-2-4-7-6(5)8/h4-5H,2-3H2,1H3
InChIKeyRTMDJFDOSOTWRS-UHFFFAOYSA-N
XLogP1.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.81
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 3-methyl-4,5-dihydro-3H-pyridine-2-thione?
The IUPAC name of 3-methyl-4,5-dihydro-3H-pyridine-2-thione (CID 57250927) is 3-methyl-4,5-dihydro-3H-pyridine-2-thione.
What is the SMILES notation for 3-methyl-4,5-dihydro-3H-pyridine-2-thione?
The canonical SMILES for 3-methyl-4,5-dihydro-3H-pyridine-2-thione is CC1CCC=NC1=S.
What is the InChIKey of 3-methyl-4,5-dihydro-3H-pyridine-2-thione?
The InChIKey is RTMDJFDOSOTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5-3-2-4-7-6(5)8/h4-5H,2-3H2,1H3.
What are the key properties of 3-methyl-4,5-dihydro-3H-pyridine-2-thione?
3-methyl-4,5-dihydro-3H-pyridine-2-thione has a molecular weight of 127.21 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-3H-pyridine-2-thione is sourced from PubChem (CID 57250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).