3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione

C11H20N2S — CID 10443179

IUPAC3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione
SMILESCCn1c(C(C)C)c(C(C)C)[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-6-13-10(8(4)5)9(7(2)3)12-11(13)14/h7-8H,6H2,1-5H3,(H,12,14)
InChIKeyZPXSDANFNNWYJD-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.81
Rot. Bonds3

About 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione

3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione (PubChem CID 10443179) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione
PubChem CID10443179
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione
SMILESCCn1c(C(C)C)c(C(C)C)[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-6-13-10(8(4)5)9(7(2)3)12-11(13)14/h7-8H,6H2,1-5H3,(H,12,14)
InChIKeyZPXSDANFNNWYJD-UHFFFAOYSA-N
XLogP3.81
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.81
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

2(1H)-Pyrimidinethione, 3,4-dihydro-1-isobutyl-4,4,6-trimethyl-
CID 3038413
4,5-dimethyl-1-(2-methylpropyl)-1H-imidazole-2-thiol
CID 4961975
1-butyl-4,5-dimethyl-1H-imidazole-2-thiol
CID 9989941
1,3,4,5-Tetraethylimidazole-2-thione
CID 53681194
4-ethyl-3,5-dimethyl-1H-imidazole-2-thione
CID 59931581
3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione
CID 89411299
1,7-Dimethyl-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-3-thione
CID 134374223
2-Ethyl-3,4-dimethyl-5-propan-2-yl-1,2-dihydroimidazole
CID 156037525
5-Ethyl-4-(ethylamino)-3,6-dimethyl-1,4-dihydropyrimidine-2-thione
CID 163986956
5-Ethyl-2,3-dimethyl-4-propan-2-yl-1,2-dihydroimidazole
CID 168982694
2,3,5-Trimethyl-4-propan-2-yl-1,2-dihydroimidazole
CID 168982721
3,5-dimethyl-4-propan-2-yl-1H-imidazole-2-thione
CID 169893252

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione (CID 10443179) is 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione is CCn1c(C(C)C)c(C(C)C)[nH]c1=S.
What is the InChIKey of 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione?
The InChIKey is ZPXSDANFNNWYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-6-13-10(8(4)5)9(7(2)3)12-11(13)14/h7-8H,6H2,1-5H3,(H,12,14).
What are the key properties of 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione?
3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 10443179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).