2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole

C14H24BrNS — CID 79818100

IUPAC2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole
SMILESCC(C)C(Br)CCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H24BrNS/c1-10(2)11(15)7-6-8-13-16-12(9-17-13)14(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyHDYCUIWGSLGPIH-UHFFFAOYSA-N
MW318.32 g/mol
LogP5.18
Rot. Bonds5

About 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole

2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole (PubChem CID 79818100) has the molecular formula C14H24BrNS and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole
PubChem CID79818100
Molecular FormulaC14H24BrNS
Molecular Weight318.32 g/mol
Exact Mass317.08
IUPAC Name2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole
SMILESCC(C)C(Br)CCCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H24BrNS/c1-10(2)11(15)7-6-8-13-16-12(9-17-13)14(3,4)5/h9-11H,6-8H2,1-5H3
InChIKeyHDYCUIWGSLGPIH-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butyl-1,3-thiazol-2-yl)pentan-2-ol
CID 79818088
4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylbutan-1-ol
CID 79817868
6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
CID 106798825
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 62922160
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 79016300
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79820663
3-amino-N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methylbutanamide
CID 120503773
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methylpropoxy)methanamine
CID 82714724
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
methyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylbutanoate
CID 79816963

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole (CID 79818100) is 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole is CC(C)C(Br)CCCc1nc(C(C)(C)C)cs1.
What is the InChIKey of 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole?
The InChIKey is HDYCUIWGSLGPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNS/c1-10(2)11(15)7-6-8-13-16-12(9-17-13)14(3,4)5/h9-11H,6-8H2,1-5H3.
What are the key properties of 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole?
2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole has a molecular weight of 318.32 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylhexyl)-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 79818100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).