4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione

C13H17N3S — CID 81339422

IUPAC4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1Cc1cccnc1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-8-15-12(17)16(11)9-10-5-4-6-14-7-10/h4-8H,9H2,1-3H3,(H,15,17)
InChIKeyYBHBGIIBFRDHLS-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.29
Rot. Bonds2

About 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione

4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81339422) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID81339422
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1Cc1cccnc1
InChIInChI=1S/C13H17N3S/c1-13(2,3)11-8-15-12(17)16(11)9-10-5-4-6-14-7-10/h4-8H,9H2,1-3H3,(H,15,17)
InChIKeyYBHBGIIBFRDHLS-UHFFFAOYSA-N
XLogP3.29
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione
CID 106006013
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
1-ethyl-3-methyl-6-(pyridin-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305870
3-(2,2-dimethylpropyl)pyridine;methane
CID 160666805
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
CID 81334733
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
CID 81334784
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione (CID 81339422) is 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1Cc1cccnc1.
What is the InChIKey of 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is YBHBGIIBFRDHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)11-8-15-12(17)16(11)9-10-5-4-6-14-7-10/h4-8H,9H2,1-3H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 247.37 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).