5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole

C41H66N8S5 — CID 159518588

IUPAC5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncsn1.CC(C)(C)c1nncs1
InChIInChI=1S/C8H13N.3C7H11NS.2C6H10N2S/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-8-7-4-9-5;1-6(2,3)5-7-4-9-8-5/h5-6H,4H2,1-3H3;3*4-5H,1-3H3;2*4H,1-3H3
InChIKeyMBNBXFTXVLJQKC-UHFFFAOYSA-N
MW831.37 g/mol
LogP13.38
Rot. Bonds

About 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole

5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole (PubChem CID 159518588) has the molecular formula C41H66N8S5 and a molecular weight of 831.37 g/mol. Its IUPAC name is 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole
PubChem CID159518588
Molecular FormulaC41H66N8S5
Molecular Weight831.37 g/mol
Exact Mass830.40
IUPAC Name5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncsn1.CC(C)(C)c1nncs1
InChIInChI=1S/C8H13N.3C7H11NS.2C6H10N2S/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-8-7-4-9-5;1-6(2,3)5-7-4-9-8-5/h5-6H,4H2,1-3H3;3*4-5H,1-3H3;2*4H,1-3H3
InChIKeyMBNBXFTXVLJQKC-UHFFFAOYSA-N
XLogP13.38
TPSA102.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.37
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole?
The IUPAC name of 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole (CID 159518588) is 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole.
What is the SMILES notation for 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole?
The canonical SMILES for 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole is CC(C)(C)C1=CCC=N1.CC(C)(C)c1cncs1.CC(C)(C)c1nccs1.CC(C)(C)c1nccs1.CC(C)(C)c1ncsn1.CC(C)(C)c1nncs1.
What is the InChIKey of 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole?
The InChIKey is MBNBXFTXVLJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.3C7H11NS.2C6H10N2S/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-8-7-4-9-5;1-6(2,3)5-7-4-9-8-5/h5-6H,4H2,1-3H3;3*4-5H,1-3H3;2*4H,1-3H3.
What are the key properties of 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole?
5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole has a molecular weight of 831.37 g/mol, XLogP of 13.38, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2,4-thiadiazole;bis(2-tert-butyl-1,3-thiazole);5-tert-butyl-1,3-thiazole is sourced from PubChem (CID 159518588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).