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

C12H20N2O2S — CID 81335416

IUPAC4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-6-13-11(17)14(10)7-9-8-15-4-5-16-9/h6,9H,4-5,7-8H2,1-3H3,(H,13,17)
InChIKeyPENCXDNCSSALQS-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.26
Rot. Bonds2

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

4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81335416) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID81335416
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-6-13-11(17)14(10)7-9-8-15-4-5-16-9/h6,9H,4-5,7-8H2,1-3H3,(H,13,17)
InChIKeyPENCXDNCSSALQS-UHFFFAOYSA-N
XLogP2.26
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864717
3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864920
3-[(4-methylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 79072169
3-(2-butoxyethyl)-4-tert-butyl-1H-imidazole-2-thione
CID 81334614
4-tert-butyl-3-(1-ethoxypropan-2-yl)-1H-imidazole-2-thione
CID 81334721
4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
CID 81335079
4-ethyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
CID 81335199
3-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-imidazole-2-thione
CID 81335259
4-tert-butyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
CID 81335286
3-(1,4-dioxan-2-ylmethyl)-4-methyl-1H-imidazole-2-thione
CID 81335530
3-(1,4-dioxan-2-ylmethyl)-4-ethyl-1H-imidazole-2-thione
CID 81335531

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione (CID 81335416) is 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CC1COCCO1.
What is the InChIKey of 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is PENCXDNCSSALQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)10-6-13-11(17)14(10)7-9-8-15-4-5-16-9/h6,9H,4-5,7-8H2,1-3H3,(H,13,17).
What are the key properties of 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 256.37 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(1,4-dioxan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).