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

C13H13N3S2 — CID 79289721

IUPAC3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cccnc32)s1
InChIInChI=1S/C13H13N3S2/c1-8-5-6-11(18-8)9(2)16-12-10(15-13(16)17)4-3-7-14-12/h3-7,9H,1-2H3,(H,15,17)
InChIKeyRRANUCFVQUTKRH-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.07
Rot. Bonds2

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

3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79289721) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79289721
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc(C(C)n2c(=S)[nH]c3cccnc32)s1
InChIInChI=1S/C13H13N3S2/c1-8-5-6-11(18-8)9(2)16-12-10(15-13(16)17)4-3-7-14-12/h3-7,9H,1-2H3,(H,15,17)
InChIKeyRRANUCFVQUTKRH-UHFFFAOYSA-N
XLogP4.07
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.07
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-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79289721) is 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccc(C(C)n2c(=S)[nH]c3cccnc32)s1.
What is the InChIKey of 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is RRANUCFVQUTKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-8-5-6-11(18-8)9(2)16-12-10(15-13(16)17)4-3-7-14-12/h3-7,9H,1-2H3,(H,15,17).
What are the key properties of 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 275.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylthiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79289721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).