5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene

C47H82N8S2 — CID 161279996

IUPAC5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C10H18N2.C9H16N2.C8H13NS.C7H12N2.C7H11NS.C6H12/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5-6(2,3)4/h1-6H3;6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1H2,2-4H3
InChIKeyVEYMFZFOYLMTKM-UHFFFAOYSA-N
MW823.36 g/mol
LogP13.48
Rot. Bonds

About 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene

5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene (PubChem CID 161279996) has the molecular formula C47H82N8S2 and a molecular weight of 823.36 g/mol. Its IUPAC name is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene
PubChem CID161279996
Molecular FormulaC47H82N8S2
Molecular Weight823.36 g/mol
Exact Mass822.61
IUPAC Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene
SMILESC=CC(C)(C)C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C
InChIInChI=1S/C10H18N2.C9H16N2.C8H13NS.C7H12N2.C7H11NS.C6H12/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5-6(2,3)4/h1-6H3;6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1H2,2-4H3
InChIKeyVEYMFZFOYLMTKM-UHFFFAOYSA-N
XLogP13.48
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.36
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene?
The IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene (CID 161279996) is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene.
What is the SMILES notation for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene?
The canonical SMILES for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene is C=CC(C)(C)C.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene?
The InChIKey is VEYMFZFOYLMTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.C9H16N2.C8H13NS.C7H12N2.C7H11NS.C6H12/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5-6(2,3)4/h1-6H3;6H,1-5H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;5H,1H2,2-4H3.
What are the key properties of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene?
5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene has a molecular weight of 823.36 g/mol, XLogP of 13.48, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene is sourced from PubChem (CID 161279996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).