5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione

C11H13N3S — CID 81334784

IUPAC5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
SMILESCc1cn(CCc2cccnc2)c(=S)[nH]1
InChIInChI=1S/C11H13N3S/c1-9-8-14(11(15)13-9)6-4-10-3-2-5-12-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,13,15)
InChIKeyFKFZTMKWAGJZDF-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.49
Rot. Bonds3

About 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione

5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione (PubChem CID 81334784) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
PubChem CID81334784
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
SMILESCc1cn(CCc2cccnc2)c(=S)[nH]1
InChIInChI=1S/C11H13N3S/c1-9-8-14(11(15)13-9)6-4-10-3-2-5-12-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,13,15)
InChIKeyFKFZTMKWAGJZDF-UHFFFAOYSA-N
XLogP2.49
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.49
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

1-(2-pyridin-3-ylethyl)-2-sulfanylidenepyrimidin-4-one
CID 62403614
5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114957165
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
2-methyl-1-(2-pyridin-3-ylethyl)imidazole-4-sulfonyl chloride
CID 82913595
3-pyridin-4-yl-4-(2-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-thione
CID 60913610
N-methyl-1-[1-(2-pyridin-3-ylethyl)pyrrol-2-yl]methanamine
CID 66400952
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazole-2-thione
CID 106420700
1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 59900363
5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 18470481
4,5-difluoro-3-(2-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 62532024
3-[2-[5-(chloromethyl)imidazol-1-yl]ethyl]pyridine
CID 66152277
3-(2-pyridin-3-ylethyl)imidazole-4-carbaldehyde
CID 66148661

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione (CID 81334784) is 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione is Cc1cn(CCc2cccnc2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione?
The InChIKey is FKFZTMKWAGJZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-9-8-14(11(15)13-9)6-4-10-3-2-5-12-7-10/h2-3,5,7-8H,4,6H2,1H3,(H,13,15).
What are the key properties of 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione?
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione has a molecular weight of 219.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).