3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

C12H11N5S — CID 79289482

IUPAC3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1nccc(Cn2c(=S)[nH]c3cccnc32)n1
InChIInChI=1S/C12H11N5S/c1-8-13-6-4-9(15-8)7-17-11-10(16-12(17)18)3-2-5-14-11/h2-6H,7H2,1H3,(H,16,18)
InChIKeyTYEYDQCMHGUZTA-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.24
Rot. Bonds2

About 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione

3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289482) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289482
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1nccc(Cn2c(=S)[nH]c3cccnc32)n1
InChIInChI=1S/C12H11N5S/c1-8-13-6-4-9(15-8)7-17-11-10(16-12(17)18)3-2-5-14-11/h2-6H,7H2,1H3,(H,16,18)
InChIKeyTYEYDQCMHGUZTA-UHFFFAOYSA-N
XLogP2.24
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289482) is 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1nccc(Cn2c(=S)[nH]c3cccnc32)n1.
What is the InChIKey of 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is TYEYDQCMHGUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-8-13-6-4-9(15-8)7-17-11-10(16-12(17)18)3-2-5-14-11/h2-6H,7H2,1H3,(H,16,18).
What are the key properties of 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 257.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).