3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide

C13H17ClN4S — CID 82151779

IUPAC3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide
SMILESCC(Cn1c(C(C)C)nc2cc(Cl)cnc21)C(N)=S
InChIInChI=1S/C13H17ClN4S/c1-7(2)12-17-10-4-9(14)5-16-13(10)18(12)6-8(3)11(15)19/h4-5,7-8H,6H2,1-3H3,(H2,15,19)
InChIKeyYOZKSJAPXLKKKK-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.13
Rot. Bonds4

About 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide

3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide (PubChem CID 82151779) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide
PubChem CID82151779
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide
SMILESCC(Cn1c(C(C)C)nc2cc(Cl)cnc21)C(N)=S
InChIInChI=1S/C13H17ClN4S/c1-7(2)12-17-10-4-9(14)5-16-13(10)18(12)6-8(3)11(15)19/h4-5,7-8H,6H2,1-3H3,(H2,15,19)
InChIKeyYOZKSJAPXLKKKK-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.13
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 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide (CID 82151779) is 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide is CC(Cn1c(C(C)C)nc2cc(Cl)cnc21)C(N)=S.
What is the InChIKey of 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide?
The InChIKey is YOZKSJAPXLKKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-7(2)12-17-10-4-9(14)5-16-13(10)18(12)6-8(3)11(15)19/h4-5,7-8H,6H2,1-3H3,(H2,15,19).
What are the key properties of 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide?
3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide has a molecular weight of 296.83 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)-2-methylpropanethioamide is sourced from PubChem (CID 82151779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).