2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide

C9H7N3O2S — CID 135428328

IUPAC2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
SMILESN#CC(=Cc1cccs1)C(=O)NC=NO
InChIInChI=1S/C9H7N3O2S/c10-5-7(9(13)11-6-12-14)4-8-2-1-3-15-8/h1-4,6,14H,(H,11,12,13)
InChIKeyJGNPREHKHVOHRD-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.19
Rot. Bonds3

About 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide

2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 135428328) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID135428328
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide
SMILESN#CC(=Cc1cccs1)C(=O)NC=NO
InChIInChI=1S/C9H7N3O2S/c10-5-7(9(13)11-6-12-14)4-8-2-1-3-15-8/h1-4,6,14H,(H,11,12,13)
InChIKeyJGNPREHKHVOHRD-UHFFFAOYSA-N
XLogP1.19
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(E)-methoxyiminomethyl]-3-thiophen-2-ylprop-2-enamide
CID 135541639
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
methyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 968615
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
(E)-2-cyano-N-(2-iodophenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171871
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171872
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 958696

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide (CID 135428328) is 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide is N#CC(=Cc1cccs1)C(=O)NC=NO.
What is the InChIKey of 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is JGNPREHKHVOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-5-7(9(13)11-6-12-14)4-8-2-1-3-15-8/h1-4,6,14H,(H,11,12,13).
What are the key properties of 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide?
2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 221.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(hydroxyiminomethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 135428328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).