3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide

C13H17ClN4S — CID 82151206

IUPAC3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide
SMILESCC(C)(C)c1nc2cc(Cl)cnc2n1CCC(N)=S
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)12-17-9-6-8(14)7-16-11(9)18(12)5-4-10(15)19/h6-7H,4-5H2,1-3H3,(H2,15,19)
InChIKeyOFCPCGHGRVBGMM-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.06
Rot. Bonds3

About 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide

3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide (PubChem CID 82151206) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide.

Molecular Properties

Compound Name3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide
PubChem CID82151206
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide
SMILESCC(C)(C)c1nc2cc(Cl)cnc2n1CCC(N)=S
InChIInChI=1S/C13H17ClN4S/c1-13(2,3)12-17-9-6-8(14)7-16-11(9)18(12)5-4-10(15)19/h6-7H,4-5H2,1-3H3,(H2,15,19)
InChIKeyOFCPCGHGRVBGMM-UHFFFAOYSA-N
XLogP3.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.06
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-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The IUPAC name of 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide (CID 82151206) is 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide.
What is the SMILES notation for 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The canonical SMILES for 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide is CC(C)(C)c1nc2cc(Cl)cnc2n1CCC(N)=S.
What is the InChIKey of 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide?
The InChIKey is OFCPCGHGRVBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-13(2,3)12-17-9-6-8(14)7-16-11(9)18(12)5-4-10(15)19/h6-7H,4-5H2,1-3H3,(H2,15,19).
What are the key properties of 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide?
3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide has a molecular weight of 296.83 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide is sourced from PubChem (CID 82151206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).