1-methyl-3,4-dihydropyridine-2-thione

C6H9NS — CID 153266670

IUPAC1-methyl-3,4-dihydropyridine-2-thione
SMILESCN1C=CCCC1=S
InChIInChI=1S/C6H9NS/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3
InChIKeyWWHOHGNJXBJXKN-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.55
Rot. Bonds

About 1-methyl-3,4-dihydropyridine-2-thione

1-methyl-3,4-dihydropyridine-2-thione (PubChem CID 153266670) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 1-methyl-3,4-dihydropyridine-2-thione.

Molecular Properties

Compound Name1-methyl-3,4-dihydropyridine-2-thione
PubChem CID153266670
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name1-methyl-3,4-dihydropyridine-2-thione
SMILESCN1C=CCCC1=S
InChIInChI=1S/C6H9NS/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3
InChIKeyWWHOHGNJXBJXKN-UHFFFAOYSA-N
XLogP1.55
TPSA3.24 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 ≤ 51.55
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-methyl-3,4-dihydropyridine-2-thione?
The IUPAC name of 1-methyl-3,4-dihydropyridine-2-thione (CID 153266670) is 1-methyl-3,4-dihydropyridine-2-thione.
What is the SMILES notation for 1-methyl-3,4-dihydropyridine-2-thione?
The canonical SMILES for 1-methyl-3,4-dihydropyridine-2-thione is CN1C=CCCC1=S.
What is the InChIKey of 1-methyl-3,4-dihydropyridine-2-thione?
The InChIKey is WWHOHGNJXBJXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-7-5-3-2-4-6(7)8/h3,5H,2,4H2,1H3.
What are the key properties of 1-methyl-3,4-dihydropyridine-2-thione?
1-methyl-3,4-dihydropyridine-2-thione has a molecular weight of 127.21 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydropyridine-2-thione is sourced from PubChem (CID 153266670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).