3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione

C13H22N2S — CID 81335623

IUPAC3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione
SMILESCCC(C1CCCCC1)n1cc(C)[nH]c1=S
InChIInChI=1S/C13H22N2S/c1-3-12(11-7-5-4-6-8-11)15-9-10(2)14-13(15)16/h9,11-12H,3-8H2,1-2H3,(H,14,16)
InChIKeyKMPUWAZPWUOWLS-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.39
Rot. Bonds3

About 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione

3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335623) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335623
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione
SMILESCCC(C1CCCCC1)n1cc(C)[nH]c1=S
InChIInChI=1S/C13H22N2S/c1-3-12(11-7-5-4-6-8-11)15-9-10(2)14-13(15)16/h9,11-12H,3-8H2,1-2H3,(H,14,16)
InChIKeyKMPUWAZPWUOWLS-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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-(3-Cyclohexylpropyl)-1,3-dihydroimidazole-2-thione
CID 15712812
4-Cyclohexyl-1,3-dihydroimidazole-2-thione
CID 20361654
3-cyclohexyl-5-hexyl-1H-imidazole-2-thione
CID 23319749
4-[(4-Methylidenecyclohexyl)methyl]-1,3-dihydroimidazole-2-thione
CID 70670394
5-[(3,4-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-1H-imidazole-2-thione
CID 70671070
4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(Cyclohexylmethyl)-1,3-dihydroimidazole-2-thione
CID 129928907
3-[(Z)-prop-1-enyl]-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[d][1,3]diazepine-2-thione
CID 142036994
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056
3-(4-methylcyclohexyl)-1H-imidazole-2-thione
CID 29062833
3-(2-cyclohexylethyl)-1H-imidazole-2-thione
CID 60920964
3-(2-ethylcyclohexyl)-1H-imidazole-2-thione
CID 61470362

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione (CID 81335623) is 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione is CCC(C1CCCCC1)n1cc(C)[nH]c1=S.
What is the InChIKey of 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is KMPUWAZPWUOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-12(11-7-5-4-6-8-11)15-9-10(2)14-13(15)16/h9,11-12H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione?
3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylpropyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).