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

C22H39N3S3 — CID 161272642

IUPAC3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole
SMILESC.C.CC(C)(C)c1ccsn1.CC(C)(C)c1cnsc1.CC(C)c1ccns1
InChIInChI=1S/2C7H11NS.C6H9NS.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3;3-5H,1-2H3;2*1H4
InChIKeyVEAFSFFNHJQNSE-UHFFFAOYSA-N
MW441.78 g/mol
LogP8.42
Rot. Bonds1

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

3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole (PubChem CID 161272642) has the molecular formula C22H39N3S3 and a molecular weight of 441.78 g/mol. Its IUPAC name is 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole.

Molecular Properties

Compound Name3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole
PubChem CID161272642
Molecular FormulaC22H39N3S3
Molecular Weight441.78 g/mol
Exact Mass441.23
IUPAC Name3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole
SMILESC.C.CC(C)(C)c1ccsn1.CC(C)(C)c1cnsc1.CC(C)c1ccns1
InChIInChI=1S/2C7H11NS.C6H9NS.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3;3-5H,1-2H3;2*1H4
InChIKeyVEAFSFFNHJQNSE-UHFFFAOYSA-N
XLogP8.42
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.78
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole?
The IUPAC name of 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole (CID 161272642) is 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole.
What is the SMILES notation for 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole?
The canonical SMILES for 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole is C.C.CC(C)(C)c1ccsn1.CC(C)(C)c1cnsc1.CC(C)c1ccns1.
What is the InChIKey of 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole?
The InChIKey is VEAFSFFNHJQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NS.C6H9NS.2CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-5(2)6-3-4-7-8-6;;/h2*4-5H,1-3H3;3-5H,1-2H3;2*1H4.
What are the key properties of 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole?
3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole has a molecular weight of 441.78 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-thiazole;4-tert-butyl-1,2-thiazole;methane;5-propan-2-yl-1,2-thiazole is sourced from PubChem (CID 161272642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).