5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole

C47H92N6S2 — CID 159613188

About 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole

5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole (PubChem CID 159613188) has the molecular formula C47H92N6S2 and a molecular weight of 805.43 g/mol. Its IUPAC name is 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole.

Molecular Properties

• Compound Name: 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole
• PubChem CID: 159613188
• Molecular Formula: C47H92N6S2
• Molecular Weight: 805.43 g/mol
• Exact Mass: 804.68
• IUPAC Name: 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cncs1.Cc1cnsc1.Cn1cc(C(C)(C)C)cn1.Cn1cncc1C(C)(C)C
• InChI: InChI=1S/2C8H14N2.C7H11NS.4C5H12.C4H5NS/c1-8(2,3)7-5-9-6-10(7)4;1-8(2,3)7-5-9-10(4)6-7;1-7(2,3)6-4-8-5-9-6;4*1-5(2,3)4;1-4-2-5-6-3-4/h2*5-6H,1-4H3;4-5H,1-3H3;4*1-4H3;2-3H,1H3
• InChIKey: MMYQPNIGAXCQCZ-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.43
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?

The IUPAC name of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole (CID 159613188) is 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole.

What is the SMILES notation for 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?

The canonical SMILES for 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cncs1.Cc1cnsc1.Cn1cc(C(C)(C)C)cn1.Cn1cncc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?

The InChIKey is MMYQPNIGAXCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N2.C7H11NS.4C5H12.C4H5NS/c1-8(2,3)7-5-9-6-10(7)4;1-8(2,3)7-5-9-10(4)6-7;1-7(2,3)6-4-8-5-9-6;4*1-5(2,3)4;1-4-2-5-6-3-4/h2*5-6H,1-4H3;4-5H,1-3H3;4*1-4H3;2-3H,1H3.

What are the key properties of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?

5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole has a molecular weight of 805.43 g/mol, XLogP of 15.54, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1,3-thiazole;tetrakis(2,2-dimethylpropane);4-methyl-1,2-thiazole is sourced from PubChem (CID 159613188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).