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

C12H17N3S — CID 79290049

IUPAC3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)CCCn1c(=S)[nH]c2cccnc21
InChIInChI=1S/C12H17N3S/c1-9(2)5-4-8-15-11-10(14-12(15)16)6-3-7-13-11/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,16)
InChIKeyXPGALCXQZQOFFE-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.53
Rot. Bonds4

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

3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79290049) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79290049
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCC(C)CCCn1c(=S)[nH]c2cccnc21
InChIInChI=1S/C12H17N3S/c1-9(2)5-4-8-15-11-10(14-12(15)16)6-3-7-13-11/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,16)
InChIKeyXPGALCXQZQOFFE-UHFFFAOYSA-N
XLogP3.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289211
6-methyl-3-(7-methyloctyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 107816876
ethyl 4-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)butanoate
CID 79289071
3-(2-methylprop-2-enyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 114617898
3-[(6-methyl-3-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289728
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289404
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419432
3-[(2-methylpyrimidin-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289482
2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)acetamide
CID 79289461
3-[2-(furan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289225
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
2-(2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl carbamate
CID 83204055

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 79290049) is 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione is CC(C)CCCn1c(=S)[nH]c2cccnc21.
What is the InChIKey of 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is XPGALCXQZQOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(2)5-4-8-15-11-10(14-12(15)16)6-3-7-13-11/h3,6-7,9H,4-5,8H2,1-2H3,(H,14,16).
What are the key properties of 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione?
3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 235.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79290049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).