7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione

C12H17N3S — CID 79288491

IUPAC7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(CC)n1c(=S)[nH]c2c(C)ccnc21
InChIInChI=1S/C12H17N3S/c1-4-9(5-2)15-11-10(14-12(15)16)8(3)6-7-13-11/h6-7,9H,4-5H2,1-3H3,(H,14,16)
InChIKeyCJAGXQVSMSDDGY-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.76
Rot. Bonds3

About 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione

7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79288491) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79288491
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(CC)n1c(=S)[nH]c2c(C)ccnc21
InChIInChI=1S/C12H17N3S/c1-4-9(5-2)15-11-10(14-12(15)16)8(3)6-7-13-11/h6-7,9H,4-5H2,1-3H3,(H,14,16)
InChIKeyCJAGXQVSMSDDGY-UHFFFAOYSA-N
XLogP3.76
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.76
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 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione (CID 79288491) is 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione is CCC(CC)n1c(=S)[nH]c2c(C)ccnc21.
What is the InChIKey of 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is CJAGXQVSMSDDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-4-9(5-2)15-11-10(14-12(15)16)8(3)6-7-13-11/h6-7,9H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione?
7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 235.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-pentan-3-yl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79288491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).