4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione

C13H19N3S2 — CID 114139507

IUPAC4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1nc(CCn2c(C(C)(C)C)c[nH]c2=S)cs1
InChIInChI=1S/C13H19N3S2/c1-9-15-10(8-18-9)5-6-16-11(13(2,3)4)7-14-12(16)17/h7-8H,5-6H2,1-4H3,(H,14,17)
InChIKeyHTEDNHQASJOTFJ-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.85
Rot. Bonds3

About 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 114139507) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
PubChem CID114139507
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1nc(CCn2c(C(C)(C)C)c[nH]c2=S)cs1
InChIInChI=1S/C13H19N3S2/c1-9-15-10(8-18-9)5-6-16-11(13(2,3)4)7-14-12(16)17/h7-8H,5-6H2,1-4H3,(H,14,17)
InChIKeyHTEDNHQASJOTFJ-UHFFFAOYSA-N
XLogP3.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
CID 81335659
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034360
4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034326
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034382
5,6-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 106036394
4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
CID 81334856
2-methyl-4-(2-methyl-1,3-thiazol-4-yl)butan-2-amine
CID 116888513
2-methyl-4-(2-piperazin-1-ylethyl)-1,3-thiazole
CID 82065439
6-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-2,5-dione
CID 114140334

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione (CID 114139507) is 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione is Cc1nc(CCn2c(C(C)(C)C)c[nH]c2=S)cs1.
What is the InChIKey of 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is HTEDNHQASJOTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-9-15-10(8-18-9)5-6-16-11(13(2,3)4)7-14-12(16)17/h7-8H,5-6H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 281.45 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 114139507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).