4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione

C12H23N3S — CID 143790237

IUPAC4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(CCC(C)C)c1CCN
InChIInChI=1S/C12H23N3S/c1-4-10-11(5-7-13)15(12(16)14-10)8-6-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,16)
InChIKeyYPRQEMDLEMXTJX-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.66
Rot. Bonds6

About 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione

4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione (PubChem CID 143790237) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione
PubChem CID143790237
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(CCC(C)C)c1CCN
InChIInChI=1S/C12H23N3S/c1-4-10-11(5-7-13)15(12(16)14-10)8-6-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,16)
InChIKeyYPRQEMDLEMXTJX-UHFFFAOYSA-N
XLogP2.66
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione (CID 143790237) is 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione is CCc1[nH]c(=S)n(CCC(C)C)c1CCN.
What is the InChIKey of 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione?
The InChIKey is YPRQEMDLEMXTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-4-10-11(5-7-13)15(12(16)14-10)8-6-9(2)3/h9H,4-8,13H2,1-3H3,(H,14,16).
What are the key properties of 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione?
4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione has a molecular weight of 241.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-ethyl-3-(3-methylbutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 143790237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).