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5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole

C37H60N6S2 — CID 165011401

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1
InChIInChI=1S/2C8H13N.C7H12N2.2C7H11NS/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyJTMPPPGLMALJOE-UHFFFAOYSA-N
MW653.06 g/mol
LogP10.68
Rot. Bonds

About 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole

5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole (PubChem CID 165011401) has the molecular formula C37H60N6S2 and a molecular weight of 653.06 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole
PubChem CID165011401
Molecular FormulaC37H60N6S2
Molecular Weight653.06 g/mol
Exact Mass652.43
IUPAC Name5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1
InChIInChI=1S/2C8H13N.C7H12N2.2C7H11NS/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3
InChIKeyJTMPPPGLMALJOE-UHFFFAOYSA-N
XLogP10.68
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole?
The IUPAC name of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole (CID 165011401) is 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole is CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.
What is the InChIKey of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole?
The InChIKey is JTMPPPGLMALJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N.C7H12N2.2C7H11NS/c1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-8-4-5-9-6/h4,6H,5H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole?
5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole has a molecular weight of 653.06 g/mol, XLogP of 10.68, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 165011401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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