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

C14H12ClN5S — CID 94757877

IUPAC3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide
SMILESNC(=S)CCn1c(-c2ccncc2)nc2cc(Cl)cnc21
InChIInChI=1S/C14H12ClN5S/c15-10-7-11-14(18-8-10)20(6-3-12(16)21)13(19-11)9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6H2,(H2,16,21)
InChIKeyHANPIHGWZVJDGO-UHFFFAOYSA-N
MW317.81 g/mol
LogP2.82
Rot. Bonds4

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

3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide (PubChem CID 94757877) has the molecular formula C14H12ClN5S and a molecular weight of 317.81 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide.

Molecular Properties

Compound Name3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide
PubChem CID94757877
Molecular FormulaC14H12ClN5S
Molecular Weight317.81 g/mol
Exact Mass317.05
IUPAC Name3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide
SMILESNC(=S)CCn1c(-c2ccncc2)nc2cc(Cl)cnc21
InChIInChI=1S/C14H12ClN5S/c15-10-7-11-14(18-8-10)20(6-3-12(16)21)13(19-11)9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6H2,(H2,16,21)
InChIKeyHANPIHGWZVJDGO-UHFFFAOYSA-N
XLogP2.82
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.82
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-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The IUPAC name of 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide (CID 94757877) is 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide.
What is the SMILES notation for 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The canonical SMILES for 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide is NC(=S)CCn1c(-c2ccncc2)nc2cc(Cl)cnc21.
What is the InChIKey of 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The InChIKey is HANPIHGWZVJDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5S/c15-10-7-11-14(18-8-10)20(6-3-12(16)21)13(19-11)9-1-4-17-5-2-9/h1-2,4-5,7-8H,3,6H2,(H2,16,21).
What are the key properties of 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide?
3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide has a molecular weight of 317.81 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propanethioamide is sourced from PubChem (CID 94757877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).