[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate

C4H4N2OS — CID 5380389

IUPAC[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate
SMILESN#CS/C=C\C(N)=O
InChIInChI=1S/C4H4N2OS/c5-3-8-2-1-4(6)7/h1-2H,(H2,6,7)/b2-1-
InChIKeyZLQULXQLBYUISA-UPHRSURJSA-N
MW128.16 g/mol
LogP0.20
Rot. Bonds2

About [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate

[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate (PubChem CID 5380389) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate
PubChem CID5380389
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate
SMILESN#CS/C=C\C(N)=O
InChIInChI=1S/C4H4N2OS/c5-3-8-2-1-4(6)7/h1-2H,(H2,6,7)/b2-1-
InChIKeyZLQULXQLBYUISA-UPHRSURJSA-N
XLogP0.20
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate?
The IUPAC name of [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate (CID 5380389) is [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate.
What is the SMILES notation for [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate?
The canonical SMILES for [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate is N#CS/C=C\C(N)=O.
What is the InChIKey of [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate?
The InChIKey is ZLQULXQLBYUISA-UPHRSURJSA-N. The full InChI is InChI=1S/C4H4N2OS/c5-3-8-2-1-4(6)7/h1-2H,(H2,6,7)/b2-1-.
What are the key properties of [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate?
[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate has a molecular weight of 128.16 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate is sourced from PubChem (CID 5380389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).