3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C16H12N4S — CID 81141038

IUPAC3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(-c3cccc4ccncc34)c2n1
InChIInChI=1S/C16H12N4S/c1-10-5-6-13-15(18-10)20(16(21)19-13)14-4-2-3-11-7-8-17-9-12(11)14/h2-9H,1H3,(H,19,21)
InChIKeyVCTJPHKVZBFAKF-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.94
Rot. Bonds1

About 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 81141038) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID81141038
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1ccc2[nH]c(=S)n(-c3cccc4ccncc34)c2n1
InChIInChI=1S/C16H12N4S/c1-10-5-6-13-15(18-10)20(16(21)19-13)14-4-2-3-11-7-8-17-9-12(11)14/h2-9H,1H3,(H,19,21)
InChIKeyVCTJPHKVZBFAKF-UHFFFAOYSA-N
XLogP3.94
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-quinolin-8-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81139416
3-(2,6-dichlorophenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138996
3-(2,6-difluorophenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138584
3-(3-ethoxyphenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138281
5-chloro-3-isoquinolin-5-yl-1H-benzimidazole-2-thione
CID 115469930
3-(2-chloro-5-fluorophenyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 107529228
3-(2-fluoroethyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 130504404
4-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 81138271
6-methyl-3-quinolin-8-yl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79278498
3-naphthalen-1-yl-1H-benzimidazole-2-thione
CID 29067678
3-[(3-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138668
5-methyl-3-[2-(3-methylphenoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 81140426

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 81141038) is 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1ccc2[nH]c(=S)n(-c3cccc4ccncc34)c2n1.
What is the InChIKey of 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is VCTJPHKVZBFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-10-5-6-13-15(18-10)20(16(21)19-13)14-4-2-3-11-7-8-17-9-12(11)14/h2-9H,1H3,(H,19,21).
What are the key properties of 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 292.37 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-8-yl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 81141038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).