3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione

C14H19N3S — CID 79289407

IUPAC3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cccnc32)CC1C
InChIInChI=1S/C14H19N3S/c1-9-5-6-11(8-10(9)2)17-13-12(16-14(17)18)4-3-7-15-13/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyFWQLDHVKXMHSOX-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.09
Rot. Bonds1

About 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione

3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289407) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289407
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC1CCC(n2c(=S)[nH]c3cccnc32)CC1C
InChIInChI=1S/C14H19N3S/c1-9-5-6-11(8-10(9)2)17-13-12(16-14(17)18)4-3-7-15-13/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyFWQLDHVKXMHSOX-UHFFFAOYSA-N
XLogP4.09
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.09
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 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289407) is 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC1CCC(n2c(=S)[nH]c3cccnc32)CC1C.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is FWQLDHVKXMHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9-5-6-11(8-10(9)2)17-13-12(16-14(17)18)4-3-7-15-13/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 261.39 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).