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

C61H118N8OS2 — CID 159817200

IUPAC5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole
SMILESCC(C)(C)C.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.Cn1cc(C(C)(C)C)cnc1=O.Cn1cncc1C(C)(C)C
InChIInChI=1S/C9H14N2O.2C8H14N2.C7H11NS.5C5H12.C4H5NS/c1-9(2,3)7-5-10-8(12)11(4)6-7;1-8(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;5*1-5(2,3)4;1-4-2-5-6-3-4/h5-6H,1-4H3;2*5-6H,1-4H3;4-5H,1-3H3;5*1-4H3;2-3H,1H3
InChIKeyNLTMQBLCXYLDAL-UHFFFAOYSA-N
MW1043.80 g/mol
LogP18.67
Rot. Bonds

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

5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole (PubChem CID 159817200) has the molecular formula C61H118N8OS2 and a molecular weight of 1043.80 g/mol. Its IUPAC name is 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole
PubChem CID159817200
Molecular FormulaC61H118N8OS2
Molecular Weight1043.80 g/mol
Exact Mass1042.89
IUPAC Name5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole
SMILESCC(C)(C)C.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.Cn1cc(C(C)(C)C)cnc1=O.Cn1cncc1C(C)(C)C
InChIInChI=1S/C9H14N2O.2C8H14N2.C7H11NS.5C5H12.C4H5NS/c1-9(2,3)7-5-10-8(12)11(4)6-7;1-8(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;5*1-5(2,3)4;1-4-2-5-6-3-4/h5-6H,1-4H3;2*5-6H,1-4H3;4-5H,1-3H3;5*1-4H3;2-3H,1H3
InChIKeyNLTMQBLCXYLDAL-UHFFFAOYSA-N
XLogP18.67
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.80
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(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-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole (CID 159817200) is 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(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-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(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-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(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)C.CC(C)(C)c1cncs1.Cc1cnsc1.Cn1cc(C(C)(C)C)cn1.Cn1cc(C(C)(C)C)cnc1=O.Cn1cncc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?
The InChIKey is NLTMQBLCXYLDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.2C8H14N2.C7H11NS.5C5H12.C4H5NS/c1-9(2,3)7-5-10-8(12)11(4)6-7;1-8(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;5*1-5(2,3)4;1-4-2-5-6-3-4/h5-6H,1-4H3;2*5-6H,1-4H3;4-5H,1-3H3;5*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-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole?
5-tert-butyl-1-methylimidazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole has a molecular weight of 1043.80 g/mol, XLogP of 18.67, 0 rotatable bonds, 0 hydrogen bond donors, and 11 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-methylpyrimidin-2-one;5-tert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);4-methyl-1,2-thiazole is sourced from PubChem (CID 159817200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).