2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile

C9H8N2OS — CID 43834759

IUPAC2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
SMILESN#CCN/C=C\C(=O)c1cccs1
InChIInChI=1S/C9H8N2OS/c10-4-6-11-5-3-8(12)9-2-1-7-13-9/h1-3,5,7,11H,6H2/b5-3-
InChIKeyKUMSPTIZBGVCLW-HYXAFXHYSA-N
MW192.24 g/mol
LogP1.56
Rot. Bonds4

About 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile

2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile (PubChem CID 43834759) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
PubChem CID43834759
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile
SMILESN#CCN/C=C\C(=O)c1cccs1
InChIInChI=1S/C9H8N2OS/c10-4-6-11-5-3-8(12)9-2-1-7-13-9/h1-3,5,7,11H,6H2/b5-3-
InChIKeyKUMSPTIZBGVCLW-HYXAFXHYSA-N
XLogP1.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848
3-[(4-methylphenyl)methylamino]-1-thiophen-2-ylprop-2-en-1-one
CID 2958094
(E)-3-(4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210959
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzonitrile
CID 6023211
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-(4-ethoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210604
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
2-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzoate
CID 2208935
(E)-3-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2210726
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile?
The IUPAC name of 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile (CID 43834759) is 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile?
The canonical SMILES for 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile is N#CCN/C=C\C(=O)c1cccs1.
What is the InChIKey of 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile?
The InChIKey is KUMSPTIZBGVCLW-HYXAFXHYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-4-6-11-5-3-8(12)9-2-1-7-13-9/h1-3,5,7,11H,6H2/b5-3-.
What are the key properties of 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile?
2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile has a molecular weight of 192.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]acetonitrile is sourced from PubChem (CID 43834759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).