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

C9H13NS — CID 18951406

IUPAC4-tert-butyl-1H-pyridine-2-thione
SMILESCC(C)(C)c1cc[nH]c(=S)c1
InChIInChI=1S/C9H13NS/c1-9(2,3)7-4-5-10-8(11)6-7/h4-6H,1-3H3,(H,10,11)
InChIKeyMGMZDFVDPMQXBQ-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.04
Rot. Bonds

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

4-tert-butyl-1H-pyridine-2-thione (PubChem CID 18951406) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 4-tert-butyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name4-tert-butyl-1H-pyridine-2-thione
PubChem CID18951406
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name4-tert-butyl-1H-pyridine-2-thione
SMILESCC(C)(C)c1cc[nH]c(=S)c1
InChIInChI=1S/C9H13NS/c1-9(2,3)7-4-5-10-8(11)6-7/h4-6H,1-3H3,(H,10,11)
InChIKeyMGMZDFVDPMQXBQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-pyridine-2-thione?
The IUPAC name of 4-tert-butyl-1H-pyridine-2-thione (CID 18951406) is 4-tert-butyl-1H-pyridine-2-thione.
What is the SMILES notation for 4-tert-butyl-1H-pyridine-2-thione?
The canonical SMILES for 4-tert-butyl-1H-pyridine-2-thione is CC(C)(C)c1cc[nH]c(=S)c1.
What is the InChIKey of 4-tert-butyl-1H-pyridine-2-thione?
The InChIKey is MGMZDFVDPMQXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-9(2,3)7-4-5-10-8(11)6-7/h4-6H,1-3H3,(H,10,11).
What are the key properties of 4-tert-butyl-1H-pyridine-2-thione?
4-tert-butyl-1H-pyridine-2-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 4-tert-butyl-1H-pyridine-2-thione is sourced from PubChem (CID 18951406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).