4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione

C13H23N3S — CID 81336351

IUPAC4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione
SMILESCN1CCCC(n2c(C(C)(C)C)c[nH]c2=S)C1
InChIInChI=1S/C13H23N3S/c1-13(2,3)11-8-14-12(17)16(11)10-6-5-7-15(4)9-10/h8,10H,5-7,9H2,1-4H3,(H,14,17)
InChIKeyOEENCFBCAKECLA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.11
Rot. Bonds1

About 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione

4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione (PubChem CID 81336351) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione
PubChem CID81336351
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione
SMILESCN1CCCC(n2c(C(C)(C)C)c[nH]c2=S)C1
InChIInChI=1S/C13H23N3S/c1-13(2,3)11-8-14-12(17)16(11)10-6-5-7-15(4)9-10/h8,10H,5-7,9H2,1-4H3,(H,14,17)
InChIKeyOEENCFBCAKECLA-UHFFFAOYSA-N
XLogP3.11
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione (CID 81336351) is 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione is CN1CCCC(n2c(C(C)(C)C)c[nH]c2=S)C1.
What is the InChIKey of 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione?
The InChIKey is OEENCFBCAKECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-13(2,3)11-8-14-12(17)16(11)10-6-5-7-15(4)9-10/h8,10H,5-7,9H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione has a molecular weight of 253.41 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1-methylpiperidin-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81336351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).