3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile

C15H12N4S — CID 81138209

IUPAC3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
SMILESCc1ccc2[nH]c(=S)n(Cc3cccc(C#N)c3)c2n1
InChIInChI=1S/C15H12N4S/c1-10-5-6-13-14(17-10)19(15(20)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,18,20)
InChIKeyXBXKCPWBGPTEJE-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds2

About 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile

3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile (PubChem CID 81138209) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
PubChem CID81138209
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile
SMILESCc1ccc2[nH]c(=S)n(Cc3cccc(C#N)c3)c2n1
InChIInChI=1S/C15H12N4S/c1-10-5-6-13-14(17-10)19(15(20)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,18,20)
InChIKeyXBXKCPWBGPTEJE-UHFFFAOYSA-N
XLogP3.32
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138668
3-[(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]benzonitrile
CID 62532372
3-[(4-bromophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138348
3-(2-fluoroethyl)-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 130504404
3-[(2-chlorophenyl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138495
3-decyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81140734
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 106374848
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
CID 134513853
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
CID 62506230
2-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-N-propan-2-ylacetamide
CID 81138200

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile (CID 81138209) is 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile is Cc1ccc2[nH]c(=S)n(Cc3cccc(C#N)c3)c2n1.
What is the InChIKey of 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
The InChIKey is XBXKCPWBGPTEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-10-5-6-13-14(17-10)19(15(20)18-13)9-12-4-2-3-11(7-12)8-16/h2-7H,9H2,1H3,(H,18,20).
What are the key properties of 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile?
3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 81138209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).