2-tert-butyl-1H-pyridine-4-thione

C9H13NS — CID 123650707

IUPAC2-tert-butyl-1H-pyridine-4-thione
SMILESCC(C)(C)c1cc(=S)cc[nH]1
InChIInChI=1S/C9H13NS/c1-9(2,3)8-6-7(11)4-5-10-8/h4-6H,1-3H3,(H,10,11)
InChIKeyYDVGMZLOPGHWNQ-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.04
Rot. Bonds

About 2-tert-butyl-1H-pyridine-4-thione

2-tert-butyl-1H-pyridine-4-thione (PubChem CID 123650707) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-tert-butyl-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-1H-pyridine-4-thione
PubChem CID123650707
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-tert-butyl-1H-pyridine-4-thione
SMILESCC(C)(C)c1cc(=S)cc[nH]1
InChIInChI=1S/C9H13NS/c1-9(2,3)8-6-7(11)4-5-10-8/h4-6H,1-3H3,(H,10,11)
InChIKeyYDVGMZLOPGHWNQ-UHFFFAOYSA-N
XLogP3.04
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1H-pyridine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethynyl-1H-pyridine-4-thione
CID 129132559
6-tert-butyl-1H-pyrimidine-4-thione
CID 106475912
2,4-ditert-butyl-1H-pyrrole
CID 12722273
2-ethoxy-1H-pyridine-4-thione
CID 145084329
2-(1H-pyrrol-2-yl)-1H-pyridine-4-thione
CID 106523088
2-prop-2-enyl-1H-pyridine-4-thione
CID 67377735
2-tert-butyl-4-(3,3-dimethylbutyl)-1H-pyrrole
CID 139460131
CID 163574507
CID 163574507
sodium;hydride;1H-pyridine-4-thione
CID 173253704
2-tert-butyl-4-methoxy-1H-pyrrole
CID 146376781
ethane;2-(trichloromethyl)-1H-pyridin-4-one
CID 174541352
barium(2+);hydride;bis(2,3,5-tritert-butyl-1H-pyrrole)
CID 173050342

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-pyridine-4-thione?
The IUPAC name of 2-tert-butyl-1H-pyridine-4-thione (CID 123650707) is 2-tert-butyl-1H-pyridine-4-thione.
What is the SMILES notation for 2-tert-butyl-1H-pyridine-4-thione?
The canonical SMILES for 2-tert-butyl-1H-pyridine-4-thione is CC(C)(C)c1cc(=S)cc[nH]1.
What is the InChIKey of 2-tert-butyl-1H-pyridine-4-thione?
The InChIKey is YDVGMZLOPGHWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2,3)8-6-7(11)4-5-10-8/h4-6H,1-3H3,(H,10,11).
What are the key properties of 2-tert-butyl-1H-pyridine-4-thione?
2-tert-butyl-1H-pyridine-4-thione has a molecular weight of 167.28 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-pyridine-4-thione is sourced from PubChem (CID 123650707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).