4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione

C13H22N2S — CID 81334529

IUPAC4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C13H22N2S/c1-6-9-7-14-11(16)15(9)8-10-12(2,3)13(10,4)5/h7,10H,6,8H2,1-5H3,(H,14,16)
InChIKeyVMSQIHVUKRLWGJ-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.79
Rot. Bonds3

About 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione

4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione (PubChem CID 81334529) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione
PubChem CID81334529
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C13H22N2S/c1-6-9-7-14-11(16)15(9)8-10-12(2,3)13(10,4)5/h7,10H,6,8H2,1-5H3,(H,14,16)
InChIKeyVMSQIHVUKRLWGJ-UHFFFAOYSA-N
XLogP3.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.79
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-(2,3-Dimethylbutyl)-1,3-dihydroimidazole-2-thione
CID 91133437
(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 134377381
4-(2,4,4-Trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176689535
Ethane;4-(2,4,4-trimethylhexan-2-yl)-1,3-dihydroimidazole-2-thione
CID 176691279
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862780
3-(2-methylbutyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862794
3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862982
3-(2,2-dimethylcyclopropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862989
3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863158
3-pentyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64863161
3-[(1-methylcyclopentyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863186
3-(3-ethylpentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863378

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione (CID 81334529) is 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC1C(C)(C)C1(C)C.
What is the InChIKey of 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione?
The InChIKey is VMSQIHVUKRLWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-6-9-7-14-11(16)15(9)8-10-12(2,3)13(10,4)5/h7,10H,6,8H2,1-5H3,(H,14,16).
What are the key properties of 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione?
4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).