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

C16H13N5S — CID 132648999

IUPACN-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide
SMILESN#CC(C(=S)NCc1ccccc1)c1nc2ncccc2[nH]1
InChIInChI=1S/C16H13N5S/c17-9-12(14-20-13-7-4-8-18-15(13)21-14)16(22)19-10-11-5-2-1-3-6-11/h1-8,12H,10H2,(H,19,22)(H,18,20,21)
InChIKeyRSNZPVLWFFKNET-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.68
Rot. Bonds4

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

N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide (PubChem CID 132648999) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide
PubChem CID132648999
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC NameN-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide
SMILESN#CC(C(=S)NCc1ccccc1)c1nc2ncccc2[nH]1
InChIInChI=1S/C16H13N5S/c17-9-12(14-20-13-7-4-8-18-15(13)21-14)16(22)19-10-11-5-2-1-3-6-11/h1-8,12H,10H2,(H,19,22)(H,18,20,21)
InChIKeyRSNZPVLWFFKNET-UHFFFAOYSA-N
XLogP2.68
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.68
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

2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-(4-methylphenyl)ethanethioamide
CID 132948157
(2R,5R)-5-(2-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-oxohexanenitrile
CID 95633088
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-2-phenylacetamide
CID 71896665
2-(1H-benzimidazol-2-yl)-N-(4-bromophenyl)-2-cyanoethanethioamide
CID 132771091
CID 59368109
CID 59368109
1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea
CID 118715526
N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
CID 7312903
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-imidazo[4,5-b]pyridine
CID 103310076
3-(1H-imidazo[4,5-b]pyridin-2-yl)butan-2-one
CID 83857685
methyl 2-(1H-imidazo[4,5-b]pyridin-2-yl)butanoate
CID 140992104
1H-imidazo[4,5-b]pyridine-2-carbothioamide
CID 86130577
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-phenylprop-2-enenitrile
CID 7605374

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide?
The IUPAC name of N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide (CID 132648999) is N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide.
What is the SMILES notation for N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide?
The canonical SMILES for N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide is N#CC(C(=S)NCc1ccccc1)c1nc2ncccc2[nH]1.
What is the InChIKey of N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide?
The InChIKey is RSNZPVLWFFKNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c17-9-12(14-20-13-7-4-8-18-15(13)21-14)16(22)19-10-11-5-2-1-3-6-11/h1-8,12H,10H2,(H,19,22)(H,18,20,21).
What are the key properties of N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide?
N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide has a molecular weight of 307.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-2-(1H-imidazo[4,5-b]pyridin-2-yl)ethanethioamide is sourced from PubChem (CID 132648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).