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

C11H12ClN3OS — CID 114264734

IUPAC6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESC=CCOCCn1c(=S)[nH]c2cc(Cl)cnc21
InChIInChI=1S/C11H12ClN3OS/c1-2-4-16-5-3-15-10-9(14-11(15)17)6-8(12)7-13-10/h2,6-7H,1,3-5H2,(H,14,17)
InChIKeyPUDKPNWLKDLSGO-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.95
Rot. Bonds5

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

6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 114264734) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID114264734
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESC=CCOCCn1c(=S)[nH]c2cc(Cl)cnc21
InChIInChI=1S/C11H12ClN3OS/c1-2-4-16-5-3-15-10-9(14-11(15)17)6-8(12)7-13-10/h2,6-7H,1,3-5H2,(H,14,17)
InChIKeyPUDKPNWLKDLSGO-UHFFFAOYSA-N
XLogP2.95
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(2,3-dimethoxypropyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114101010
3-[2-(2-methoxyethoxy)ethyl]-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79301732
6-chloro-3-(3-methyl-2-propan-2-ylbutyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 102906759
6-chloro-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114184770
6-bromo-3-(2-methoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306823
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
3-(2-but-3-enoxyethyl)-5,6-dichloro-1H-benzimidazole-2-thione
CID 106405725
3-(2-but-3-enoxyethyl)-6-chloro-5-fluoro-1H-benzimidazole-2-thione
CID 106405773
6-chloro-3-(3-methylpentan-3-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 106328875
3-butyl-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79293249
3-(2-but-3-enoxyethyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 106405784
6-bromo-3-ethyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306089

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 114264734) is 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione is C=CCOCCn1c(=S)[nH]c2cc(Cl)cnc21.
What is the InChIKey of 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is PUDKPNWLKDLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-2-4-16-5-3-15-10-9(14-11(15)17)6-8(12)7-13-10/h2,6-7H,1,3-5H2,(H,14,17).
What are the key properties of 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione?
6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 269.76 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-prop-2-enoxyethyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 114264734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).