1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione

C13H12N4S — CID 79296475

IUPAC1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCc1cccnc1Cn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H12N4S/c1-9-3-2-5-15-11(9)8-17-12-4-6-14-7-10(12)16-13(17)18/h2-7H,8H2,1H3,(H,16,18)
InChIKeyRLUAGFZDYFHVEI-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.85
Rot. Bonds2

About 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione

1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79296475) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79296475
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESCc1cccnc1Cn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H12N4S/c1-9-3-2-5-15-11(9)8-17-12-4-6-14-7-10(12)16-13(17)18/h2-7H,8H2,1H3,(H,16,18)
InChIKeyRLUAGFZDYFHVEI-UHFFFAOYSA-N
XLogP2.85
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione (CID 79296475) is 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione is Cc1cccnc1Cn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is RLUAGFZDYFHVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-3-2-5-15-11(9)8-17-12-4-6-14-7-10(12)16-13(17)18/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 256.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-pyridinyl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).