2,2,4-trimethyl-1,3-dihydropyridine-6-thione

C8H13NS — CID 4978151

IUPAC2,2,4-trimethyl-1,3-dihydropyridine-6-thione
SMILESCC1=CC(=S)NC(C)(C)C1
InChIInChI=1S/C8H13NS/c1-6-4-7(10)9-8(2,3)5-6/h4H,5H2,1-3H3,(H,9,10)
InChIKeyNJKRTLFEHHYNQK-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.03
Rot. Bonds

About 2,2,4-trimethyl-1,3-dihydropyridine-6-thione

2,2,4-trimethyl-1,3-dihydropyridine-6-thione (PubChem CID 4978151) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-dihydropyridine-6-thione.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-dihydropyridine-6-thione
PubChem CID4978151
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2,2,4-trimethyl-1,3-dihydropyridine-6-thione
SMILESCC1=CC(=S)NC(C)(C)C1
InChIInChI=1S/C8H13NS/c1-6-4-7(10)9-8(2,3)5-6/h4H,5H2,1-3H3,(H,9,10)
InChIKeyNJKRTLFEHHYNQK-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 2,2,4-trimethyl-1,3-dihydropyridine-6-thione?
The IUPAC name of 2,2,4-trimethyl-1,3-dihydropyridine-6-thione (CID 4978151) is 2,2,4-trimethyl-1,3-dihydropyridine-6-thione.
What is the SMILES notation for 2,2,4-trimethyl-1,3-dihydropyridine-6-thione?
The canonical SMILES for 2,2,4-trimethyl-1,3-dihydropyridine-6-thione is CC1=CC(=S)NC(C)(C)C1.
What is the InChIKey of 2,2,4-trimethyl-1,3-dihydropyridine-6-thione?
The InChIKey is NJKRTLFEHHYNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-4-7(10)9-8(2,3)5-6/h4H,5H2,1-3H3,(H,9,10).
What are the key properties of 2,2,4-trimethyl-1,3-dihydropyridine-6-thione?
2,2,4-trimethyl-1,3-dihydropyridine-6-thione has a molecular weight of 155.27 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-dihydropyridine-6-thione is sourced from PubChem (CID 4978151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).