4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione

C12H15N3S — CID 114701494

IUPAC4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1ccncc1C
InChIInChI=1S/C12H15N3S/c1-3-11-7-14-12(16)15(11)8-10-4-5-13-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyFYVACSPQNDHVLH-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.86
Rot. Bonds3

About 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione

4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione (PubChem CID 114701494) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
PubChem CID114701494
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1Cc1ccncc1C
InChIInChI=1S/C12H15N3S/c1-3-11-7-14-12(16)15(11)8-10-4-5-13-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeyFYVACSPQNDHVLH-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[(3-methylthiophen-2-yl)methyl]-1H-imidazole-2-thione
CID 81335708
3-(hydroxymethyl)-4-[(3-methyl-4-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114701108
3,4-diethyl-1H-imidazole-2-thione
CID 81337784
6-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114701133
1-ethyl-3-methyl-6-[(3-methyl-4-pyridinyl)methyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 114701145
4-ethyl-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazole-2-thione
CID 81335791
6-fluoro-5-methyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 103592532
3-ethyl-4-[(4-methyl-3-pyridinyl)methyl]-1H-1,2,4-triazole-5-thione
CID 114956780
3-[(3-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114701241
6-bromo-5-fluoro-3-[(3-methyl-4-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 114701134
1-[(3-methyl-4-pyridinyl)methyl]imidazolidin-2-one
CID 114702369
3-[3-(dimethylamino)propyl]-4-ethyl-1H-imidazole-2-thione
CID 81338229

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione (CID 114701494) is 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1Cc1ccncc1C.
What is the InChIKey of 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione?
The InChIKey is FYVACSPQNDHVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-3-11-7-14-12(16)15(11)8-10-4-5-13-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,16).
What are the key properties of 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione?
4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione has a molecular weight of 233.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-methyl-4-pyridinyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 114701494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).