4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

C21H37N3S3 — CID 159561615

IUPAC4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESC.C.CC(C)(C)c1cscn1.CC(C)c1cncs1.CC(C)c1nccs1
InChIInChI=1S/C7H11NS.2C6H9NS.2CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;/h4-5H,1-3H3;2*3-5H,1-2H3;2*1H4
InChIKeyMGRPQVSBJRSOKE-UHFFFAOYSA-N
MW427.75 g/mol
LogP8.25
Rot. Bonds2

About 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole

4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (PubChem CID 159561615) has the molecular formula C21H37N3S3 and a molecular weight of 427.75 g/mol. Its IUPAC name is 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
PubChem CID159561615
Molecular FormulaC21H37N3S3
Molecular Weight427.75 g/mol
Exact Mass427.21
IUPAC Name4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
SMILESC.C.CC(C)(C)c1cscn1.CC(C)c1cncs1.CC(C)c1nccs1
InChIInChI=1S/C7H11NS.2C6H9NS.2CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;/h4-5H,1-3H3;2*3-5H,1-2H3;2*1H4
InChIKeyMGRPQVSBJRSOKE-UHFFFAOYSA-N
XLogP8.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole (CID 159561615) is 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is C.C.CC(C)(C)c1cscn1.CC(C)c1cncs1.CC(C)c1nccs1.
What is the InChIKey of 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
The InChIKey is MGRPQVSBJRSOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS.2C6H9NS.2CH4/c1-7(2,3)6-4-9-5-8-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;;/h4-5H,1-3H3;2*3-5H,1-2H3;2*1H4.
What are the key properties of 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole?
4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole has a molecular weight of 427.75 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-thiazole;methane;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 159561615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).