2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole

C26H44N4S2 — CID 159282230

IUPAC2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole
SMILESCc1csc(C(C)C)n1.Cc1nc(C(C)C)c(C(C)C)s1.Cc1nn(C)c(C(C)C)c1C
InChIInChI=1S/C10H17NS.C9H16N2.C7H11NS/c1-6(2)9-10(7(3)4)12-8(5)11-9;1-6(2)9-7(3)8(4)10-11(9)5;1-5(2)7-8-6(3)4-9-7/h6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3
InChIKeyKZBHUPMFYYKJSO-UHFFFAOYSA-N
MW476.80 g/mol
LogP8.43
Rot. Bonds4

About 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole

2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole (PubChem CID 159282230) has the molecular formula C26H44N4S2 and a molecular weight of 476.80 g/mol. Its IUPAC name is 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole
PubChem CID159282230
Molecular FormulaC26H44N4S2
Molecular Weight476.80 g/mol
Exact Mass476.30
IUPAC Name2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole
SMILESCc1csc(C(C)C)n1.Cc1nc(C(C)C)c(C(C)C)s1.Cc1nn(C)c(C(C)C)c1C
InChIInChI=1S/C10H17NS.C9H16N2.C7H11NS/c1-6(2)9-10(7(3)4)12-8(5)11-9;1-6(2)9-7(3)8(4)10-11(9)5;1-5(2)7-8-6(3)4-9-7/h6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3
InChIKeyKZBHUPMFYYKJSO-UHFFFAOYSA-N
XLogP8.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole?
The IUPAC name of 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole (CID 159282230) is 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole?
The canonical SMILES for 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole is Cc1csc(C(C)C)n1.Cc1nc(C(C)C)c(C(C)C)s1.Cc1nn(C)c(C(C)C)c1C.
What is the InChIKey of 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole?
The InChIKey is KZBHUPMFYYKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS.C9H16N2.C7H11NS/c1-6(2)9-10(7(3)4)12-8(5)11-9;1-6(2)9-7(3)8(4)10-11(9)5;1-5(2)7-8-6(3)4-9-7/h6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3.
What are the key properties of 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole?
2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole has a molecular weight of 476.80 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-di(propan-2-yl)-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;1,3,4-trimethyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 159282230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).