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

C11H13N3S — CID 114957165

IUPAC5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
SMILESCc1cn(Cc2cnccc2C)c(=S)[nH]1
InChIInChI=1S/C11H13N3S/c1-8-3-4-12-5-10(8)7-14-6-9(2)13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyPWIMZZULUGJFGT-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.61
Rot. Bonds2

About 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione

5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione (PubChem CID 114957165) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
PubChem CID114957165
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
SMILESCc1cn(Cc2cnccc2C)c(=S)[nH]1
InChIInChI=1S/C11H13N3S/c1-8-3-4-12-5-10(8)7-14-6-9(2)13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyPWIMZZULUGJFGT-UHFFFAOYSA-N
XLogP2.61
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione (CID 114957165) is 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione is Cc1cn(Cc2cnccc2C)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione?
The InChIKey is PWIMZZULUGJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-3-4-12-5-10(8)7-14-6-9(2)13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15).
What are the key properties of 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione?
5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione has a molecular weight of 219.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 114957165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).