[(E)-2-(methylamino)ethenyl] thiocyanate

C4H6N2S — CID 12772342

IUPAC[(E)-2-(methylamino)ethenyl] thiocyanate
SMILESCN/C=C/SC#N
InChIInChI=1S/C4H6N2S/c1-6-2-3-7-4-5/h2-3,6H,1H3/b3-2+
InChIKeyBZEBPJOSVBYWMQ-NSCUHMNNSA-N
MW114.17 g/mol
LogP0.89
Rot. Bonds2

About [(E)-2-(methylamino)ethenyl] thiocyanate

[(E)-2-(methylamino)ethenyl] thiocyanate (PubChem CID 12772342) has the molecular formula C4H6N2S and a molecular weight of 114.17 g/mol. Its IUPAC name is [(E)-2-(methylamino)ethenyl] thiocyanate.

Molecular Properties

Compound Name[(E)-2-(methylamino)ethenyl] thiocyanate
PubChem CID12772342
Molecular FormulaC4H6N2S
Molecular Weight114.17 g/mol
Exact Mass114.03
IUPAC Name[(E)-2-(methylamino)ethenyl] thiocyanate
SMILESCN/C=C/SC#N
InChIInChI=1S/C4H6N2S/c1-6-2-3-7-4-5/h2-3,6H,1H3/b3-2+
InChIKeyBZEBPJOSVBYWMQ-NSCUHMNNSA-N
XLogP0.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-iodoethenyl] thiocyanate
CID 12614992
methyl 3-thiocyanatoprop-2-enoate
CID 54493554
3-oxobut-1-enyl thiocyanate
CID 54118497
[(E)-3-oxobut-1-enyl] thiocyanate
CID 19374711
[(Z)-3-amino-3-oxoprop-1-enyl] thiocyanate
CID 5380389
1-[(E)-2-(methylamino)ethenyl]cyclopropane-1-carbonitrile
CID 154964910
N-methyl-N-[(Z)-2-(methylamino)ethenyl]formamide
CID 143224157
sodium;hydride;methyl thiocyanate
CID 173405652
(2-methylhydrazinyl) thiocyanate
CID 57144808
calcium;methylcyanamide;diformate
CID 175937882
methyl thiocyanate
CID 11168
N-methyl-2-[2-(methylamino)ethenoxy]ethenamine
CID 87593312

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(methylamino)ethenyl] thiocyanate?
The IUPAC name of [(E)-2-(methylamino)ethenyl] thiocyanate (CID 12772342) is [(E)-2-(methylamino)ethenyl] thiocyanate.
What is the SMILES notation for [(E)-2-(methylamino)ethenyl] thiocyanate?
The canonical SMILES for [(E)-2-(methylamino)ethenyl] thiocyanate is CN/C=C/SC#N.
What is the InChIKey of [(E)-2-(methylamino)ethenyl] thiocyanate?
The InChIKey is BZEBPJOSVBYWMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H6N2S/c1-6-2-3-7-4-5/h2-3,6H,1H3/b3-2+.
What are the key properties of [(E)-2-(methylamino)ethenyl] thiocyanate?
[(E)-2-(methylamino)ethenyl] thiocyanate has a molecular weight of 114.17 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(methylamino)ethenyl] thiocyanate is sourced from PubChem (CID 12772342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).