3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C12H22N2S — CID 104829439

IUPAC3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(C)(C)C
InChIInChI=1S/C12H22N2S/c1-8(2)10-7-13-11(15)14(10)9(3)12(4,5)6/h7-9H,1-6H3,(H,13,15)
InChIKeyWIZJEAKGCYTGIJ-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.28
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 104829439) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID104829439
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(C)(C)C
InChIInChI=1S/C12H22N2S/c1-8(2)10-7-13-11(15)14(10)9(3)12(4,5)6/h7-9H,1-6H3,(H,13,15)
InChIKeyWIZJEAKGCYTGIJ-UHFFFAOYSA-N
XLogP4.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione 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-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 104829439) is 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is WIZJEAKGCYTGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-8(2)10-7-13-11(15)14(10)9(3)12(4,5)6/h7-9H,1-6H3,(H,13,15).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 104829439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).