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'}

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Related Compounds

4-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
1-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-tert-butyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926491
3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 130774453
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
5-tert-butyl-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 12519160
2H-imidazole-2-thione, 1,3-dihydro-5-(1-methylethyl)-1-(2-propen-1-yl)-
CID 12519167
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
4-tert-butyl-3-propan-2-yl-1H-imidazole-2-thione
CID 22915003
3-(aminomethyl)-5-propan-2-yl-1H-imidazole-2-thione
CID 144531473
4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 12519166

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).