6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione

C12H16ClN3S — CID 106328875

IUPAC6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(Cl)cnc21
InChIInChI=1S/C12H16ClN3S/c1-4-12(3,5-2)16-10-9(15-11(16)17)6-8(13)7-14-10/h6-7H,4-5H2,1-3H3,(H,15,17)
InChIKeyWUVKDXXUNMIKDR-UHFFFAOYSA-N
MW269.80 g/mol
LogP4.28
Rot. Bonds3

About 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione

6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 106328875) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID106328875
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCCC(C)(CC)n1c(=S)[nH]c2cc(Cl)cnc21
InChIInChI=1S/C12H16ClN3S/c1-4-12(3,5-2)16-10-9(15-11(16)17)6-8(13)7-14-10/h6-7H,4-5H2,1-3H3,(H,15,17)
InChIKeyWUVKDXXUNMIKDR-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 54.28
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 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 106328875) is 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione is CCC(C)(CC)n1c(=S)[nH]c2cc(Cl)cnc21.
What is the InChIKey of 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is WUVKDXXUNMIKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-4-12(3,5-2)16-10-9(15-11(16)17)6-8(13)7-14-10/h6-7H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 269.80 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 106328875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).