ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate

C4H5F3N2S — CID 172965590

IUPACethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
SMILESC=CS/C(=N\N)C(F)(F)F
InChIInChI=1S/C4H5F3N2S/c1-2-10-3(9-8)4(5,6)7/h2H,1,8H2/b9-3-
InChIKeyNJQWYFZUWMVVHE-OQFOIZHKSA-N
MW170.16 g/mol
LogP1.70
Rot. Bonds1

About ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate

ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate (PubChem CID 172965590) has the molecular formula C4H5F3N2S and a molecular weight of 170.16 g/mol. Its IUPAC name is ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate.

Molecular Properties

Compound Nameethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
PubChem CID172965590
Molecular FormulaC4H5F3N2S
Molecular Weight170.16 g/mol
Exact Mass170.01
IUPAC Nameethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
SMILESC=CS/C(=N\N)C(F)(F)F
InChIInChI=1S/C4H5F3N2S/c1-2-10-3(9-8)4(5,6)7/h2H,1,8H2/b9-3-
InChIKeyNJQWYFZUWMVVHE-OQFOIZHKSA-N
XLogP1.70
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The IUPAC name of ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate (CID 172965590) is ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate.
What is the SMILES notation for ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The canonical SMILES for ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate is C=CS/C(=N\N)C(F)(F)F.
What is the InChIKey of ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The InChIKey is NJQWYFZUWMVVHE-OQFOIZHKSA-N. The full InChI is InChI=1S/C4H5F3N2S/c1-2-10-3(9-8)4(5,6)7/h2H,1,8H2/b9-3-.
What are the key properties of ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate has a molecular weight of 170.16 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate is sourced from PubChem (CID 172965590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).