4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione

C13H22N2S — CID 81334998

IUPAC4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCCCCC1C
InChIInChI=1S/C13H22N2S/c1-3-11-9-14-13(16)15(11)12-8-6-4-5-7-10(12)2/h9-10,12H,3-8H2,1-2H3,(H,14,16)
InChIKeyMBXWCKIMHDBDAY-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.25
Rot. Bonds2

About 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione

4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione (PubChem CID 81334998) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione
PubChem CID81334998
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCCCCC1C
InChIInChI=1S/C13H22N2S/c1-3-11-9-14-13(16)15(11)12-8-6-4-5-7-10(12)2/h9-10,12H,3-8H2,1-2H3,(H,14,16)
InChIKeyMBXWCKIMHDBDAY-UHFFFAOYSA-N
XLogP4.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyclohexyl-3-methyl-1H-imidazole-2-thione
CID 123758189
4-(3-Propylheptan-2-yl)-1,3-dihydroimidazole-2-thione
CID 143389054
4-(2-Propylhexyl)-1,3-dihydroimidazole-2-thione
CID 143389056
3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64862768
3-(2-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862774
3-(2-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862782
3-(1-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862787
3-(4-ethylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862980
3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862982
3-(4-methylcyclohexyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863166
3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863176
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-methylcycloheptyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione (CID 81334998) is 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C1CCCCCC1C.
What is the InChIKey of 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione?
The InChIKey is MBXWCKIMHDBDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-11-9-14-13(16)15(11)12-8-6-4-5-7-10(12)2/h9-10,12H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione?
4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylcycloheptyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).