1-tert-butylpyridine-4-thione

C9H13NS — CID 15398704

IUPAC1-tert-butylpyridine-4-thione
SMILESCC(C)(C)n1ccc(=S)cc1
InChIInChI=1S/C9H13NS/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H,1-3H3
InChIKeyRQKVYEVBFFYECO-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.97
Rot. Bonds

About 1-tert-butylpyridine-4-thione

1-tert-butylpyridine-4-thione (PubChem CID 15398704) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 1-tert-butylpyridine-4-thione.

Molecular Properties

Compound Name1-tert-butylpyridine-4-thione
PubChem CID15398704
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name1-tert-butylpyridine-4-thione
SMILESCC(C)(C)n1ccc(=S)cc1
InChIInChI=1S/C9H13NS/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H,1-3H3
InChIKeyRQKVYEVBFFYECO-UHFFFAOYSA-N
XLogP2.97
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyridine-4(1H)-thione
CID 522324
(E)-4-(dimethylamino)but-3-ene-2-thione
CID 15179161
1-ethylpyridine-4(1H)-thione
CID 14302455
1-Propan-2-ylpyridine-4-thione
CID 14302457
1-Ethyl-3-methylpyridine-4-thione
CID 57271304
1-tert-butyl-4H-pyridine
CID 58984381
Ethane;1-methylpyridine-4-thione
CID 90803615
1,4,4-Trimethylpyridine-3-thiol
CID 138478151
(Z)-4-[ethyl(methyl)amino]but-3-ene-2-thione
CID 141832777
1-tert-butyl-3H-pyrrole-2-thione
CID 167375698
1-Propylpyridine-4-thione
CID 14302456

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyridine-4-thione?
The IUPAC name of 1-tert-butylpyridine-4-thione (CID 15398704) is 1-tert-butylpyridine-4-thione.
What is the SMILES notation for 1-tert-butylpyridine-4-thione?
The canonical SMILES for 1-tert-butylpyridine-4-thione is CC(C)(C)n1ccc(=S)cc1.
What is the InChIKey of 1-tert-butylpyridine-4-thione?
The InChIKey is RQKVYEVBFFYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H,1-3H3.
What are the key properties of 1-tert-butylpyridine-4-thione?
1-tert-butylpyridine-4-thione has a molecular weight of 167.28 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyridine-4-thione is sourced from PubChem (CID 15398704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).