5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole

C13H20BrNS — CID 112643860

IUPAC5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole
SMILESCC(C)C1CCC(Br)C(Cc2cncs2)C1
InChIInChI=1S/C13H20BrNS/c1-9(2)10-3-4-13(14)11(5-10)6-12-7-15-8-16-12/h7-11,13H,3-6H2,1-2H3
InChIKeyMCYKMNJBPJUSRL-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.52
Rot. Bonds3

About 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole

5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole (PubChem CID 112643860) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole
PubChem CID112643860
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole
SMILESCC(C)C1CCC(Br)C(Cc2cncs2)C1
InChIInChI=1S/C13H20BrNS/c1-9(2)10-3-4-13(14)11(5-10)6-12-7-15-8-16-12/h7-11,13H,3-6H2,1-2H3
InChIKeyMCYKMNJBPJUSRL-UHFFFAOYSA-N
XLogP4.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.52
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-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole
CID 165497474
1-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-3,5-dimethylbenzene
CID 55191885
2-(1,3-thiazol-5-ylmethyl)cyclobutan-1-amine
CID 112645527
3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole
CID 64777285
2-methyl-N-[[2-(1,3-thiazol-5-ylmethyl)cyclobutyl]methyl]propan-1-amine
CID 112645563
[4-propan-2-yl-1-(1,3-thiazol-5-ylmethyl)cyclohexyl]methanamine
CID 112645146
4-ethyl-3-(1,3-thiazol-5-ylmethyl)cyclohexan-1-amine
CID 165498055
1-bromo-2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-fluorobenzene
CID 63471295
4-tert-butyl-2-(1,3-thiazol-5-ylmethyl)cyclohexan-1-ol
CID 112643810
2-[(5-bromo-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 104800079
1-bromo-2-(2-methylbutyl)-4-propan-2-ylcyclohexane
CID 63471498
N-methyl-1-[2-(1,3-thiazol-5-ylmethyl)cycloheptyl]methanamine
CID 112645590

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole (CID 112643860) is 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole is CC(C)C1CCC(Br)C(Cc2cncs2)C1.
What is the InChIKey of 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole?
The InChIKey is MCYKMNJBPJUSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-9(2)10-3-4-13(14)11(5-10)6-12-7-15-8-16-12/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole?
5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole has a molecular weight of 302.28 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole is sourced from PubChem (CID 112643860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).