5-butan-2-yl-1H-pyridine-2-thione

C9H13NS — CID 174827334

IUPAC5-butan-2-yl-1H-pyridine-2-thione
SMILESCCC(C)c1ccc(=S)[nH]c1
InChIInChI=1S/C9H13NS/c1-3-7(2)8-4-5-9(11)10-6-8/h4-7H,3H2,1-2H3,(H,10,11)
InChIKeyDPZTXNOMDIEKAJ-UHFFFAOYSA-N
MW167.28 g/mol
LogP3.26
Rot. Bonds2

About 5-butan-2-yl-1H-pyridine-2-thione

5-butan-2-yl-1H-pyridine-2-thione (PubChem CID 174827334) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 5-butan-2-yl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-butan-2-yl-1H-pyridine-2-thione
PubChem CID174827334
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name5-butan-2-yl-1H-pyridine-2-thione
SMILESCCC(C)c1ccc(=S)[nH]c1
InChIInChI=1S/C9H13NS/c1-3-7(2)8-4-5-9(11)10-6-8/h4-7H,3H2,1-2H3,(H,10,11)
InChIKeyDPZTXNOMDIEKAJ-UHFFFAOYSA-N
XLogP3.26
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-fluorobenzene
CID 11829648
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
5-butan-2-yl-1H-indole;molecular hydrogen
CID 144711250
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
(4-butan-2-ylphenyl)azanium chloride
CID 91157612
4-butan-2-yl-N-methylaniline
CID 22675641
1-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 4962685
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]azanium
CID 7130716
6-(4-butan-2-ylphenyl)-1H-pyrimidine-2-thione
CID 82085583
3-butan-2-ylpyran-2-thione
CID 166824548
CID 123774225
CID 123774225

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1H-pyridine-2-thione?
The IUPAC name of 5-butan-2-yl-1H-pyridine-2-thione (CID 174827334) is 5-butan-2-yl-1H-pyridine-2-thione.
What is the SMILES notation for 5-butan-2-yl-1H-pyridine-2-thione?
The canonical SMILES for 5-butan-2-yl-1H-pyridine-2-thione is CCC(C)c1ccc(=S)[nH]c1.
What is the InChIKey of 5-butan-2-yl-1H-pyridine-2-thione?
The InChIKey is DPZTXNOMDIEKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-7(2)8-4-5-9(11)10-6-8/h4-7H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-butan-2-yl-1H-pyridine-2-thione?
5-butan-2-yl-1H-pyridine-2-thione has a molecular weight of 167.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1H-pyridine-2-thione is sourced from PubChem (CID 174827334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).