7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

C16H17N3OS — CID 79276988

IUPAC7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cccc(OCCn2c(=S)[nH]c3c(C)ccnc32)c1
InChIInChI=1S/C16H17N3OS/c1-11-4-3-5-13(10-11)20-9-8-19-15-14(18-16(19)21)12(2)6-7-17-15/h3-7,10H,8-9H2,1-2H3,(H,18,21)
InChIKeyNBCWJXYYBIMSQL-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.79
Rot. Bonds4

About 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione

7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 79276988) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID79276988
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cccc(OCCn2c(=S)[nH]c3c(C)ccnc32)c1
InChIInChI=1S/C16H17N3OS/c1-11-4-3-5-13(10-11)20-9-8-19-15-14(18-16(19)21)12(2)6-7-17-15/h3-7,10H,8-9H2,1-2H3,(H,18,21)
InChIKeyNBCWJXYYBIMSQL-UHFFFAOYSA-N
XLogP3.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.79
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 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione (CID 79276988) is 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cccc(OCCn2c(=S)[nH]c3c(C)ccnc32)c1.
What is the InChIKey of 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is NBCWJXYYBIMSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-4-3-5-13(10-11)20-9-8-19-15-14(18-16(19)21)12(2)6-7-17-15/h3-7,10H,8-9H2,1-2H3,(H,18,21).
What are the key properties of 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione?
7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 299.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 79276988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).