5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione

C13H20N2S — CID 70671070

IUPAC5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione
SMILESCC1=C(C)CC(Cc2cn(C)c(=S)[nH]2)CC1
InChIInChI=1S/C13H20N2S/c1-9-4-5-11(6-10(9)2)7-12-8-15(3)13(16)14-12/h8,11H,4-7H2,1-3H3,(H,14,16)
InChIKeyJIQWMDBPPNQEBM-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.76
Rot. Bonds2

About 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione

5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione (PubChem CID 70671070) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione
PubChem CID70671070
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione
SMILESCC1=C(C)CC(Cc2cn(C)c(=S)[nH]2)CC1
InChIInChI=1S/C13H20N2S/c1-9-4-5-11(6-10(9)2)7-12-8-15(3)13(16)14-12/h8,11H,4-7H2,1-3H3,(H,14,16)
InChIKeyJIQWMDBPPNQEBM-UHFFFAOYSA-N
XLogP3.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2,3,4,5,6-Hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11543100
4-[(3-ethyl-2-fluorocyclohex-2-en-1-yl)methyl]-2,3-dihydro-1H-imidazole
CID 10036030
4-[(3-Methylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11506623
4-[(2-Methylcyclohex-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11543017
2H-Imidazole-2-thione, 4-[(2-ethyl-2-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 11572105
4-(1,2,3,4,5,6,7,8-Octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11608487
2H-Imidazole-2-thione, 4-[(3-ethyl-2-cyclopenten-1-YL)methyl]-1,3-dihydro-
CID 11637074
4-(Cyclohex-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11644077
4-(2,3,4,5,6,7-hexahydro-1H-inden-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11687300
4-(3-Cyclohexylpropyl)-1,3-dihydroimidazole-2-thione
CID 15712812
4-[[3-(Aminomethyl)cyclohex-3-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 15949978
4-(Cyclohex-3-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 16122798

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione?
The IUPAC name of 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione (CID 70671070) is 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione is CC1=C(C)CC(Cc2cn(C)c(=S)[nH]2)CC1.
What is the InChIKey of 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione?
The InChIKey is JIQWMDBPPNQEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9-4-5-11(6-10(9)2)7-12-8-15(3)13(16)14-12/h8,11H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione?
5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione has a molecular weight of 236.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 70671070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).