4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione

C12H22N2S — CID 81335224

IUPAC4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)CCC(C)C
InChIInChI=1S/C12H22N2S/c1-5-11-8-13-12(15)14(11)10(4)7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyBJSXXPIEZXSFLZ-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.11
Rot. Bonds5

About 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione

4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione (PubChem CID 81335224) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione
PubChem CID81335224
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C(C)CCC(C)C
InChIInChI=1S/C12H22N2S/c1-5-11-8-13-12(15)14(11)10(4)7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H,13,15)
InChIKeyBJSXXPIEZXSFLZ-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione (CID 81335224) is 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C(C)CCC(C)C.
What is the InChIKey of 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione?
The InChIKey is BJSXXPIEZXSFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-11-8-13-12(15)14(11)10(4)7-6-9(2)3/h8-10H,5-7H2,1-4H3,(H,13,15).
What are the key properties of 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione?
4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione has a molecular weight of 226.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-methylhexan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).