2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide

C16H13N5S — CID 132948157

IUPAC2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(NC(=S)C(C#N)c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H13N5S/c1-10-4-6-11(7-5-10)19-16(22)12(9-17)14-20-13-3-2-8-18-15(13)21-14/h2-8,12H,1H3,(H,19,22)(H,18,20,21)
InChIKeyYAAZPJWRAKCNNX-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.31
Rot. Bonds3

About 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide

2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide (PubChem CID 132948157) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
PubChem CID132948157
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
SMILESCc1ccc(NC(=S)C(C#N)c2nc3ncccc3[nH]2)cc1
InChIInChI=1S/C16H13N5S/c1-10-4-6-11(7-5-10)19-16(22)12(9-17)14-20-13-3-2-8-18-15(13)21-14/h2-8,12H,1H3,(H,19,22)(H,18,20,21)
InChIKeyYAAZPJWRAKCNNX-UHFFFAOYSA-N
XLogP3.31
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide
CID 132648999
2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide
CID 132771091
(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
CID 95633088
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
CID 20908523
3-(1H-imidazo[4,5-b]pyridin-2-yl)butan-2-one
CID 83857685
4-(1H-imidazo[4,5-b]pyridin-2-yl)benzonitrile
CID 838912
2-[methoxy(phenyl)methyl]-1H-imidazo[4,5-b]pyridine
CID 62098401
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 103310076
methyl 2-(1H-imidazo[4,5-b]pyridin-2-yl)butanoate
CID 140992104
1H-imidazo[4,5-b]pyridine-2-carbothioamide
CID 86130577
4-(1H-imidazo[4,5-b]pyridin-2-yl)benzohydrazide
CID 138857529
N-(2,4,6-trimethylphenyl)-1H-imidazo[4,5-b]pyridin-2-amine
CID 91455813

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide?
The IUPAC name of 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide (CID 132948157) is 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide.
What is the SMILES notation for 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide?
The canonical SMILES for 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide is Cc1ccc(NC(=S)C(C#N)c2nc3ncccc3[nH]2)cc1.
What is the InChIKey of 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide?
The InChIKey is YAAZPJWRAKCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-10-4-6-11(7-5-10)19-16(22)12(9-17)14-20-13-3-2-8-18-15(13)21-14/h2-8,12H,1H3,(H,19,22)(H,18,20,21).
What are the key properties of 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide?
2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide has a molecular weight of 307.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide is sourced from PubChem (CID 132948157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).